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/H54-540f86c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H54-540f86c8/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H54-540f86c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H54-540f86c8/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H54-540f86c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H54-540f86c8/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H54-540f86c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H54-540f86c8/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H54-540f86c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H54-540f86c8/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H54-540f86c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H54-540f86c8/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H54-540f86c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H54-540f86c8/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H54-540f86c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H54-540f86c8/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H54-540f86c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H54-540f86c8/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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/H54-540f86c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H54-540f86c8/inputs/seq.fa: 2 curr_seq: _CACACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUGUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUGUG 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: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.313589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.313589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657558 (E_RNA) where: Base-Base interactions energy: -2.292 where: short stacking energy: -2.292 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: 756.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -324.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.743073 (E_RNA) where: Base-Base interactions energy: -228.448 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.251 local terms energy: -116.948623 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -337.445095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.445095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333798 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.336 local terms energy: -95.116088 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -322.134166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559233 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -88.354 Base-Backbone interact. energy: 0.028 local terms energy: -98.123025 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -345.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.839380 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.432 local terms energy: -105.158238 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 14.682 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.531237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.531237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568060 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.093 local terms energy: -104.171713 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -262.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016314 (E_RNA) where: Base-Base interactions energy: -175.122 where: short stacking energy: -68.904 Base-Backbone interact. energy: -1.073 local terms energy: -104.821260 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 18.374 (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: 2 Temperature: 1.200000 Total energy: -232.088998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232973 (E_RNA) where: Base-Base interactions energy: -149.044 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.146 local terms energy: -96.042118 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.897 Dist. restrs. and SS energy: 13.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -267.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.655642 (E_RNA) where: Base-Base interactions energy: -174.063 where: short stacking energy: -79.265 Base-Backbone interact. energy: -1.015 local terms energy: -113.027812 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 20.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -269.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.261393 (E_RNA) where: Base-Base interactions energy: -200.407 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.395 local terms energy: -85.459861 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 16.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.728387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585455 (E_RNA) where: Base-Base interactions energy: -248.788 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.702 local terms energy: -101.095698 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -364.936290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.936290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.209860 (E_RNA) where: Base-Base interactions energy: -252.318 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.063 local terms energy: -123.428238 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.265603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749431 (E_RNA) where: Base-Base interactions energy: -279.252 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.188 local terms energy: -112.881885 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -345.620178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.620178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.041528 (E_RNA) where: Base-Base interactions energy: -257.927 where: short stacking energy: -98.699 Base-Backbone interact. energy: -0.256 local terms energy: -105.578696 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666461 (E_RNA) where: Base-Base interactions energy: -281.085 where: short stacking energy: -104.006 Base-Backbone interact. energy: -0.353 local terms energy: -113.228192 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 9.055 (S_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: -327.972486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.022435 (E_RNA) where: Base-Base interactions energy: -241.157 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.140 local terms energy: -99.001852 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -385.278658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.329900 (E_RNA) where: Base-Base interactions energy: -285.744 where: short stacking energy: -98.938 Base-Backbone interact. energy: -0.145 local terms energy: -114.224121 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -267.891340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.164114 (E_RNA) where: Base-Base interactions energy: -186.810 where: short stacking energy: -59.040 Base-Backbone interact. energy: 1.207 local terms energy: -94.204815 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 11.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -392.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.174908 (E_RNA) where: Base-Base interactions energy: -290.754 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.292 local terms energy: -109.129052 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.492884 (E_RNA) where: Base-Base interactions energy: -184.252 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.071 local terms energy: -94.168924 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -0.134 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 23.666 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -337.060804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.060804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.656482 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -95.607 Base-Backbone interact. energy: -1.306 local terms energy: -91.339748 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.841668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771803 (E_RNA) where: Base-Base interactions energy: -289.111 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.443 local terms energy: -128.218131 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -369.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.555265 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -98.497 Base-Backbone interact. energy: -0.268 local terms energy: -114.961766 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -412.871036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.871036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.695084 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -107.215 Base-Backbone interact. energy: 0.659 local terms energy: -108.729842 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369248 (E_RNA) where: Base-Base interactions energy: -263.656 where: short stacking energy: -107.814 Base-Backbone interact. energy: 0.336 local terms energy: -115.049583 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -404.769867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.769867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.464434 (E_RNA) where: Base-Base interactions energy: -298.106 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.269 local terms energy: -122.089920 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 15.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -396.764602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.764602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.935797 (E_RNA) where: Base-Base interactions energy: -307.670 where: short stacking energy: -113.031 Base-Backbone interact. energy: 1.400 local terms energy: -94.748466 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -431.190602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601335 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.223 local terms energy: -122.750455 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -327.712389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.712389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.342315 (E_RNA) where: Base-Base interactions energy: -254.357 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.937 local terms energy: -91.048543 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 18.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -355.538291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126200 (E_RNA) where: Base-Base interactions energy: -263.881 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.502 local terms energy: -101.742462 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 11.588 (S_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: -299.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.598919 (E_RNA) where: Base-Base interactions energy: -220.848 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.294 local terms energy: -97.608111 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -415.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.032246 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -98.022 Base-Backbone interact. energy: -1.616 local terms energy: -119.917884 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -21.622 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.393959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.393959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.849025 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.721 local terms energy: -118.883500 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 13.455 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -368.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936764 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.890 local terms energy: -123.021894 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -440.585100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.585100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.015135 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.460 local terms energy: -128.949484 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -31.004 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -413.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.668395 (E_RNA) where: Base-Base interactions energy: -299.637 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.672 local terms energy: -122.720025 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -466.055604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.055604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992074 (E_RNA) where: Base-Base interactions energy: -345.697 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.470 local terms energy: -128.072661 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -411.382844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.382844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.479585 (E_RNA) where: Base-Base interactions energy: -310.026 where: short stacking energy: -105.920 Base-Backbone interact. energy: -0.176 local terms energy: -112.683527 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -353.279413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.279413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.185533 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.519 local terms energy: -99.585140 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 14.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -366.992824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.992824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.993677 (E_RNA) where: Base-Base interactions energy: -267.669 where: short stacking energy: -110.505 Base-Backbone interact. energy: -1.169 local terms energy: -112.416082 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 14.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -330.975577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.975577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.355357 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -95.540 Base-Backbone interact. energy: -0.384 local terms energy: -102.438444 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 13.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -459.040267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.111295 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.572 local terms energy: -128.385500 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -399.884097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.326054 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -92.689 Base-Backbone interact. energy: -0.050 local terms energy: -126.176543 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -456.831728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.831728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.427410 (E_RNA) where: Base-Base interactions energy: -347.818 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.556 local terms energy: -125.567189 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 13.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828913 (E_RNA) where: Base-Base interactions energy: -280.628 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.211 local terms energy: -116.611632 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -484.054455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839336 (E_RNA) where: Base-Base interactions energy: -359.798 where: short stacking energy: -124.654 Base-Backbone interact. energy: -0.687 local terms energy: -130.041997 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.651622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.651622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106151 (E_RNA) where: Base-Base interactions energy: -361.785 where: short stacking energy: -126.216 Base-Backbone interact. energy: 0.729 local terms energy: -126.050200 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -423.870934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.870934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.760976 (E_RNA) where: Base-Base interactions energy: -320.136 where: short stacking energy: -118.908 Base-Backbone interact. energy: -1.097 local terms energy: -112.528712 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 9.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -346.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.416267 (E_RNA) where: Base-Base interactions energy: -256.896 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.516 local terms energy: -104.004208 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 14.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -427.273643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.273643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.219787 (E_RNA) where: Base-Base interactions energy: -312.558 where: short stacking energy: -128.251 Base-Backbone interact. energy: -0.221 local terms energy: -121.441168 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: 6.946 (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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -372.671492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.662041 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -96.654 Base-Backbone interact. energy: 5.630 local terms energy: -118.856888 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -466.280161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.956737 (E_RNA) where: Base-Base interactions energy: -347.300 where: short stacking energy: -128.405 Base-Backbone interact. energy: -0.432 local terms energy: -125.671065 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -482.139135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.139135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783179 (E_RNA) where: Base-Base interactions energy: -365.491 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.445 local terms energy: -129.846529 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 13.644 (S_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: -403.442295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.442295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.605283 (E_RNA) where: Base-Base interactions energy: -294.804 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.155 local terms energy: -114.646348 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -472.595366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.595366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.207415 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.275 local terms energy: -120.163488 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.912572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.912572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.789053 (E_RNA) where: Base-Base interactions energy: -304.959 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.522 local terms energy: -116.692307 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -466.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488207 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -128.778 Base-Backbone interact. energy: -0.244 local terms energy: -128.877163 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -441.361256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.361256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.429066 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -121.340 Base-Backbone interact. energy: 0.452 local terms energy: -100.930060 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -432.727707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.727707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.214402 (E_RNA) where: Base-Base interactions energy: -303.611 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.463 local terms energy: -136.140488 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -430.754341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.754341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.525735 (E_RNA) where: Base-Base interactions energy: -317.589 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.346 local terms energy: -117.590900 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -37.437 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: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -390.405841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946283 (E_RNA) where: Base-Base interactions energy: -298.013 where: short stacking energy: -115.918 Base-Backbone interact. energy: 6.989 local terms energy: -116.922534 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 17.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -468.372189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.372189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891984 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.102 local terms energy: -127.453105 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 15.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.367737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.367737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.491522 (E_RNA) where: Base-Base interactions energy: -352.576 where: short stacking energy: -128.170 Base-Backbone interact. energy: 0.795 local terms energy: -124.711360 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 6.124 (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: 8 Temperature: 1.000000 Total energy: -493.051918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.051918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953801 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -143.845 Base-Backbone interact. energy: -1.358 local terms energy: -135.189900 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -34.436 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -394.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.092344 (E_RNA) where: Base-Base interactions energy: -292.591 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.177 local terms energy: -112.324188 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 10.372 (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: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -500.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466096 (E_RNA) where: Base-Base interactions energy: -372.256 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.444 local terms energy: -137.773251 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.965409 (E_RNA) where: Base-Base interactions energy: -289.100 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.492 local terms energy: -116.356568 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 10.721 (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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -431.292816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.292816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.930585 (E_RNA) where: Base-Base interactions energy: -318.017 where: short stacking energy: -112.225 Base-Backbone interact. energy: -0.132 local terms energy: -120.782016 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -432.935208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.935208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.503783 (E_RNA) where: Base-Base interactions energy: -329.957 where: short stacking energy: -124.079 Base-Backbone interact. energy: -0.240 local terms energy: -105.306130 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -26.922 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -450.779898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.779898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.571705 (E_RNA) where: Base-Base interactions energy: -328.237 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.174 local terms energy: -126.159955 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -411.788979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.788979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.047465 (E_RNA) where: Base-Base interactions energy: -309.390 where: short stacking energy: -115.624 Base-Backbone interact. energy: 1.480 local terms energy: -118.137757 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 14.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -478.317777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.317777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.491650 (E_RNA) where: Base-Base interactions energy: -349.601 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.628 local terms energy: -140.262297 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 12.174 (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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -505.930038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.930038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.315340 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.546 local terms energy: -138.822192 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -484.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583688 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -125.551 Base-Backbone interact. energy: -0.342 local terms energy: -136.848890 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -34.195 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: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -534.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834268 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.215 local terms energy: -148.462294 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -416.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.604105 (E_RNA) where: Base-Base interactions energy: -313.293 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.389 local terms energy: -111.922770 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -455.831773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.831773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.803804 (E_RNA) where: Base-Base interactions energy: -332.350 where: short stacking energy: -122.240 Base-Backbone interact. energy: -0.269 local terms energy: -131.184256 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -468.386961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851475 (E_RNA) where: Base-Base interactions energy: -353.248 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.393 local terms energy: -118.211020 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -461.515764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.515764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.364634 (E_RNA) where: Base-Base interactions energy: -338.077 where: short stacking energy: -126.936 Base-Backbone interact. energy: -0.144 local terms energy: -132.143887 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -441.343552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.343552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.087713 (E_RNA) where: Base-Base interactions energy: -328.143 where: short stacking energy: -127.707 Base-Backbone interact. energy: -0.012 local terms energy: -116.933224 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -403.300132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.300132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.912382 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -103.438 Base-Backbone interact. energy: -0.065 local terms energy: -107.864654 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -503.159429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.159429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261482 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.772 local terms energy: -141.083206 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -472.114975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.114975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.562750 (E_RNA) where: Base-Base interactions energy: -342.364 where: short stacking energy: -132.811 Base-Backbone interact. energy: 0.886 local terms energy: -142.084537 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 11.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -527.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.782986 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.542 local terms energy: -139.438562 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -480.531353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.531353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646771 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.585 local terms energy: -125.196800 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -34.661 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: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -464.699495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.699495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.452181 (E_RNA) where: Base-Base interactions energy: -333.391 where: short stacking energy: -126.908 Base-Backbone interact. energy: -1.264 local terms energy: -138.797139 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -394.150817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.150817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.282551 (E_RNA) where: Base-Base interactions energy: -293.444 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.811 local terms energy: -106.027827 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -529.097417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.133327 (E_RNA) where: Base-Base interactions energy: -384.705 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.131 local terms energy: -147.566311 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -456.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.219195 (E_RNA) where: Base-Base interactions energy: -334.077 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.466 local terms energy: -126.675387 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -454.264880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.264880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.921809 (E_RNA) where: Base-Base interactions energy: -345.128 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.189 local terms energy: -114.604637 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 5.657 (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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -406.315725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.315725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.214832 (E_RNA) where: Base-Base interactions energy: -302.777 where: short stacking energy: -120.174 Base-Backbone interact. energy: 3.362 local terms energy: -115.799015 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -508.596297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.596297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365258 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.639 local terms energy: -142.848323 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 5.769 (S_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: 11 Temperature: 0.950000 Total energy: -554.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447401 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.229 local terms energy: -150.247028 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -456.742277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.742277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.914545 (E_RNA) where: Base-Base interactions energy: -331.014 where: short stacking energy: -128.562 Base-Backbone interact. energy: 0.688 local terms energy: -139.588428 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -498.960553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.960553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.897181 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -140.691 Base-Backbone interact. energy: -1.070 local terms energy: -139.951963 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -478.928270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.928270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.094640 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -130.285 Base-Backbone interact. energy: -0.293 local terms energy: -128.345672 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -523.969678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.969678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.415537 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.524 local terms energy: -147.804365 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 6.446 (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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -389.894741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.894741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.849652 (E_RNA) where: Base-Base interactions energy: -279.171 where: short stacking energy: -107.298 Base-Backbone interact. energy: 1.653 local terms energy: -120.331882 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -452.464318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.464318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.191149 (E_RNA) where: Base-Base interactions energy: -339.602 where: short stacking energy: -125.159 Base-Backbone interact. energy: -0.206 local terms energy: -118.382461 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 5.727 (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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -460.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486459 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -135.263 Base-Backbone interact. energy: -0.110 local terms energy: -124.525084 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -415.497733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.497733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.233483 (E_RNA) where: Base-Base interactions energy: -305.106 where: short stacking energy: -110.862 Base-Backbone interact. energy: -0.189 local terms energy: -114.938873 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -554.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541637 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.390 local terms energy: -149.903045 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -492.063792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.063792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.421160 (E_RNA) where: Base-Base interactions energy: -363.108 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.594 local terms energy: -138.718683 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -491.183973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.183973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.030232 (E_RNA) where: Base-Base interactions energy: -361.674 where: short stacking energy: -128.010 Base-Backbone interact. energy: -2.207 local terms energy: -132.149311 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 4.846 (S_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: 12 Temperature: 1.050000 Total energy: -452.610422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.610422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.180519 (E_RNA) where: Base-Base interactions energy: -324.447 where: short stacking energy: -118.245 Base-Backbone interact. energy: 0.317 local terms energy: -143.050315 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 14.570 (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: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -539.294329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.294329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.113191 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.325 local terms energy: -144.120594 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -491.778604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.778604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.177045 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -134.201 Base-Backbone interact. energy: 0.180 local terms energy: -127.916638 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -463.489254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.489254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.004490 (E_RNA) where: Base-Base interactions energy: -334.357 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.078 local terms energy: -133.569647 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -393.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.891396 (E_RNA) where: Base-Base interactions energy: -290.198 where: short stacking energy: -112.574 Base-Backbone interact. energy: -0.047 local terms energy: -113.646813 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -442.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.786629 (E_RNA) where: Base-Base interactions energy: -324.843 where: short stacking energy: -122.437 Base-Backbone interact. energy: 1.134 local terms energy: -126.077630 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 7.590 (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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -424.553606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.553606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.062342 (E_RNA) where: Base-Base interactions energy: -309.886 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.025 local terms energy: -119.151340 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -554.974126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999623 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.347 local terms energy: -153.754539 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -514.666301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.666301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.313651 (E_RNA) where: Base-Base interactions energy: -378.763 where: short stacking energy: -150.303 Base-Backbone interact. energy: 0.079 local terms energy: -145.630175 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -488.249323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.249323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.601524 (E_RNA) where: Base-Base interactions energy: -354.665 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.096 local terms energy: -141.840592 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -546.893129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.893129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.951102 (E_RNA) where: Base-Base interactions energy: -398.617 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.056 local terms energy: -152.278565 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -446.095005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.095005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.215715 (E_RNA) where: Base-Base interactions energy: -344.269 where: short stacking energy: -135.474 Base-Backbone interact. energy: -1.624 local terms energy: -117.412801 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 17.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -498.697786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.697786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.938224 (E_RNA) where: Base-Base interactions energy: -377.268 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.092 local terms energy: -124.578173 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -469.440969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.440969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.511446 (E_RNA) where: Base-Base interactions energy: -349.208 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.249 local terms energy: -123.054801 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 3.070 (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: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410847 (E_RNA) where: Base-Base interactions energy: -342.635 where: short stacking energy: -133.934 Base-Backbone interact. energy: -0.270 local terms energy: -125.506356 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 10.495 (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: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -363.841694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.985852 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.341 local terms energy: -100.750462 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -426.814240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.814240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.041397 (E_RNA) where: Base-Base interactions energy: -321.375 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.357 local terms energy: -114.309132 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 9.227 (S_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: 14 Temperature: 0.900000 Total energy: -552.537433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.537433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089504 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -154.832 Base-Backbone interact. energy: -1.337 local terms energy: -151.489239 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 4.552 (S_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: 14 Temperature: 0.950000 Total energy: -519.499174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.499174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.486862 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -143.329 Base-Backbone interact. energy: -2.187 local terms energy: -146.890989 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -40.861 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: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -555.052407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.052407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.000837 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.056 local terms energy: -153.013855 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 4.948 (S_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: -478.151018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.151018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.340057 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -129.248 Base-Backbone interact. energy: -0.548 local terms energy: -122.044133 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -544.644581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.644581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.078355 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.581 local terms energy: -138.635640 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -464.125747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.125747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.175283 (E_RNA) where: Base-Base interactions energy: -341.680 where: short stacking energy: -130.187 Base-Backbone interact. energy: -1.902 local terms energy: -137.186173 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 16.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -472.616224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.616224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.485228 (E_RNA) where: Base-Base interactions energy: -344.518 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.178 local terms energy: -136.789536 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -452.985503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.985503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.848961 (E_RNA) where: Base-Base interactions energy: -337.661 where: short stacking energy: -129.851 Base-Backbone interact. energy: -0.733 local terms energy: -121.454823 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -427.373030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.373030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.774837 (E_RNA) where: Base-Base interactions energy: -324.103 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.672 local terms energy: -109.000132 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -347.436082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.436082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.732142 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.569 local terms energy: -93.141698 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -555.271892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455257 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.261 local terms energy: -152.217794 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -557.462503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.443635 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.049 local terms energy: -152.630088 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -517.276443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.276443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.565759 (E_RNA) where: Base-Base interactions energy: -380.123 where: short stacking energy: -151.295 Base-Backbone interact. energy: 1.339 local terms energy: -147.782111 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -547.356061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.356061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.672969 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.081 local terms energy: -138.565685 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -468.508040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.508040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.027808 (E_RNA) where: Base-Base interactions energy: -354.363 where: short stacking energy: -139.573 Base-Backbone interact. energy: -0.395 local terms energy: -122.269195 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -461.659409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.659409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.557825 (E_RNA) where: Base-Base interactions energy: -337.880 where: short stacking energy: -133.350 Base-Backbone interact. energy: 2.087 local terms energy: -132.788489 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -437.109775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.109775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.778688 (E_RNA) where: Base-Base interactions energy: -310.929 where: short stacking energy: -116.644 Base-Backbone interact. energy: -1.270 local terms energy: -138.579760 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 13.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -459.939540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.939540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.027288 (E_RNA) where: Base-Base interactions energy: -348.781 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.238 local terms energy: -116.770626 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -429.997606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.997606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.225233 (E_RNA) where: Base-Base interactions energy: -320.262 where: short stacking energy: -121.418 Base-Backbone interact. energy: 0.833 local terms energy: -116.795872 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -332.412757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.412757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.219320 (E_RNA) where: Base-Base interactions energy: -243.615 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.822 local terms energy: -103.782316 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 15.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -598.036486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.286622 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.007 local terms energy: -158.041371 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -541.235573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551054 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.068 local terms energy: -141.849061 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -555.332767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.332767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.433792 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.004 local terms energy: -142.254968 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -511.596279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.596279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.282291 (E_RNA) where: Base-Base interactions energy: -381.567 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.863 local terms energy: -139.852249 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -465.747462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.747462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.567980 (E_RNA) where: Base-Base interactions energy: -352.648 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.126 local terms energy: -116.793252 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 3.821 (S_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: -469.298665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.298665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.347998 (E_RNA) where: Base-Base interactions energy: -344.817 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.339 local terms energy: -135.824266 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 11.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -465.740392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.740392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.613306 (E_RNA) where: Base-Base interactions energy: -351.368 where: short stacking energy: -131.823 Base-Backbone interact. energy: -0.397 local terms energy: -119.848042 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -417.048626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.048626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.147166 (E_RNA) where: Base-Base interactions energy: -320.003 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.285 local terms energy: -108.858972 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 12.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -440.724267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.724267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.488013 (E_RNA) where: Base-Base interactions energy: -325.787 where: short stacking energy: -132.252 Base-Backbone interact. energy: 2.933 local terms energy: -123.633374 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -299.153914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.153914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.138932 (E_RNA) where: Base-Base interactions energy: -219.573 where: short stacking energy: -79.526 Base-Backbone interact. energy: -1.829 local terms energy: -97.736750 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 19.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -605.358496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.568585 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.004 local terms energy: -170.880712 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.013 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: 17 Temperature: 0.950000 Total energy: -567.101897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.101897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.321793 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.003 local terms energy: -149.088303 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -528.339963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.681705 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.322 local terms energy: -142.411521 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -43.422 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -520.481798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.481798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762115 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -144.279 Base-Backbone interact. energy: -0.371 local terms energy: -148.362133 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -474.883408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.883408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.881370 (E_RNA) where: Base-Base interactions energy: -335.137 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.131 local terms energy: -144.613150 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -476.876936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.876936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.670249 (E_RNA) where: Base-Base interactions energy: -338.745 where: short stacking energy: -129.753 Base-Backbone interact. energy: 0.563 local terms energy: -146.488275 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -463.805913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.805913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.241349 (E_RNA) where: Base-Base interactions energy: -344.033 where: short stacking energy: -134.781 Base-Backbone interact. energy: -0.606 local terms energy: -130.166095 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 10.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -450.636751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.636751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.351396 (E_RNA) where: Base-Base interactions energy: -325.778 where: short stacking energy: -114.536 Base-Backbone interact. energy: -0.180 local terms energy: -129.393463 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 4.715 (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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -414.387960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.387960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.211137 (E_RNA) where: Base-Base interactions energy: -314.997 where: short stacking energy: -118.305 Base-Backbone interact. energy: -0.868 local terms energy: -114.346705 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 15.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -361.517150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.517150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388409 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.761 local terms energy: -109.688919 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -611.498518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.498518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.700451 (E_RNA) where: Base-Base interactions energy: -458.771 where: short stacking energy: -179.053 Base-Backbone interact. energy: -0.280 local terms energy: -156.168943 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -584.863101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.863101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.144149 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.042 local terms energy: -158.218691 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -47.056 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: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -532.771327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.771327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.597663 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.325 local terms energy: -156.568532 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -516.412071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.412071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.834631 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -137.274 Base-Backbone interact. energy: 2.547 local terms energy: -143.357108 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -497.952848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.952848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.661369 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -136.397 Base-Backbone interact. energy: -0.322 local terms energy: -131.643948 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -466.459988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.459988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.245549 (E_RNA) where: Base-Base interactions energy: -341.328 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.358 local terms energy: -133.558877 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 8.786 (S_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: -467.170193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.170193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.157732 (E_RNA) where: Base-Base interactions energy: -344.382 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.396 local terms energy: -132.379829 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 9.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -452.607245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.607245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.365813 (E_RNA) where: Base-Base interactions energy: -335.315 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.055 local terms energy: -121.995330 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -378.326612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.326612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.788976 (E_RNA) where: Base-Base interactions energy: -286.986 where: short stacking energy: -110.272 Base-Backbone interact. energy: -1.288 local terms energy: -105.515054 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 15.462 (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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -392.185643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.678190 (E_RNA) where: Base-Base interactions energy: -304.803 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.552 local terms energy: -101.322887 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -4.570 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 14.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -605.182325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.182325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402901 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.008 local terms energy: -163.025152 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -595.391336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.391336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554141 (E_RNA) where: Base-Base interactions energy: -435.291 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.001 local terms energy: -160.261653 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.119 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: 19 Temperature: 1.000000 Total energy: -521.640256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.640256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.683139 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -145.619 Base-Backbone interact. energy: -1.003 local terms energy: -135.014748 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -522.953083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.953083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.485133 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -145.017 Base-Backbone interact. energy: -1.308 local terms energy: -133.587323 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -503.180385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.180385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.493127 (E_RNA) where: Base-Base interactions energy: -374.841 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.063 local terms energy: -130.589136 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -460.431177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.431177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.268976 (E_RNA) where: Base-Base interactions energy: -339.721 where: short stacking energy: -132.749 Base-Backbone interact. energy: 2.150 local terms energy: -127.697808 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -459.961257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.961257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.119955 (E_RNA) where: Base-Base interactions energy: -335.844 where: short stacking energy: -130.085 Base-Backbone interact. energy: 1.769 local terms energy: -133.045061 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -365.654137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.654137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.355617 (E_RNA) where: Base-Base interactions energy: -271.593 where: short stacking energy: -101.794 Base-Backbone interact. energy: 0.288 local terms energy: -113.050978 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 18.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -439.158142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.158142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.716148 (E_RNA) where: Base-Base interactions energy: -321.975 where: short stacking energy: -116.865 Base-Backbone interact. energy: -0.127 local terms energy: -123.613559 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -393.567346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.567346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.837910 (E_RNA) where: Base-Base interactions energy: -305.805 where: short stacking energy: -113.841 Base-Backbone interact. energy: -0.174 local terms energy: -108.058386 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 19.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -604.415046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.415046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591236 (E_RNA) where: Base-Base interactions energy: -442.266 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.043 local terms energy: -162.829340 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -596.491174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.664268 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.240 local terms energy: -156.643943 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -534.520870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.520870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.505938 (E_RNA) where: Base-Base interactions energy: -387.979 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.347 local terms energy: -150.180089 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -43.501 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -526.039448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.039448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.277425 (E_RNA) where: Base-Base interactions energy: -384.577 where: short stacking energy: -139.469 Base-Backbone interact. energy: 1.873 local terms energy: -144.573715 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -487.298720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.298720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.639968 (E_RNA) where: Base-Base interactions energy: -357.557 where: short stacking energy: -137.989 Base-Backbone interact. energy: -1.139 local terms energy: -131.944079 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 3.341 (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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -466.923636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.923636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.930975 (E_RNA) where: Base-Base interactions energy: -339.761 where: short stacking energy: -129.870 Base-Backbone interact. energy: -0.338 local terms energy: -134.832165 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -445.897316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.897316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.329728 (E_RNA) where: Base-Base interactions energy: -327.991 where: short stacking energy: -120.306 Base-Backbone interact. energy: -0.280 local terms energy: -125.058072 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -393.355790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.355790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.467395 (E_RNA) where: Base-Base interactions energy: -304.116 where: short stacking energy: -115.897 Base-Backbone interact. energy: 0.805 local terms energy: -110.155774 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 20.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -427.758004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.758004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.826546 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -128.267 Base-Backbone interact. energy: -0.590 local terms energy: -114.285465 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 14.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -440.693406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.693406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.488033 (E_RNA) where: Base-Base interactions energy: -322.546 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.559 local terms energy: -129.382738 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 11.795 (S_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: 21 Temperature: 0.900000 Total energy: -602.617578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989877 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -174.851 Base-Backbone interact. energy: -0.238 local terms energy: -161.504137 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -608.902809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.902809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.973519 (E_RNA) where: Base-Base interactions energy: -445.298 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.001 local terms energy: -163.674193 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -52.030 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -528.428859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.428859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.388380 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.361 local terms energy: -141.017712 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -38.847 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: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -506.398695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.398695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.704270 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.010 local terms energy: -134.675434 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -517.245892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.245892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.931323 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.409 local terms energy: -132.534839 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -463.919690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.919690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.780645 (E_RNA) where: Base-Base interactions energy: -346.739 where: short stacking energy: -133.445 Base-Backbone interact. energy: 0.309 local terms energy: -123.350411 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -446.739659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.739659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.946524 (E_RNA) where: Base-Base interactions energy: -337.924 where: short stacking energy: -134.868 Base-Backbone interact. energy: 2.603 local terms energy: -128.625240 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 17.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -438.841384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.841384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.418510 (E_RNA) where: Base-Base interactions energy: -321.988 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.942 local terms energy: -126.487900 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -381.077520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.077520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.377572 (E_RNA) where: Base-Base interactions energy: -293.518 where: short stacking energy: -107.796 Base-Backbone interact. energy: 0.039 local terms energy: -101.897954 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 14.300 (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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -428.642115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.642115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.731493 (E_RNA) where: Base-Base interactions energy: -305.350 where: short stacking energy: -106.005 Base-Backbone interact. energy: 0.012 local terms energy: -126.393267 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -606.833663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976526 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.004 local terms energy: -163.987977 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.669 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: 22 Temperature: 0.950000 Total energy: -598.308341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600747 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.014 local terms energy: -167.694370 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -529.110361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.110361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.268152 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.741 local terms energy: -149.524612 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -506.399815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.399815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.669425 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -135.264 Base-Backbone interact. energy: 0.138 local terms energy: -134.539894 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 2.270 (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: 22 Temperature: 1.100000 Total energy: -518.151089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.151089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.202139 (E_RNA) where: Base-Base interactions energy: -397.103 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.241 local terms energy: -121.858514 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -455.179579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.179579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.249449 (E_RNA) where: Base-Base interactions energy: -330.961 where: short stacking energy: -138.965 Base-Backbone interact. energy: -1.169 local terms energy: -132.119101 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -429.208630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.208630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.622371 (E_RNA) where: Base-Base interactions energy: -328.997 where: short stacking energy: -128.476 Base-Backbone interact. energy: 0.410 local terms energy: -114.035085 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 13.414 (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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -445.386001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.386001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.888773 (E_RNA) where: Base-Base interactions energy: -336.025 where: short stacking energy: -134.828 Base-Backbone interact. energy: 0.003 local terms energy: -116.867116 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -432.470557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.470557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.510810 (E_RNA) where: Base-Base interactions energy: -333.217 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.346 local terms energy: -103.947482 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -345.051148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.051148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.729534 (E_RNA) where: Base-Base interactions energy: -253.570 where: short stacking energy: -95.371 Base-Backbone interact. energy: -0.918 local terms energy: -117.241089 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 26.678 (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: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -608.112559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.112559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.338115 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.002 local terms energy: -163.908566 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -600.819702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.819702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858808 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.001 local terms energy: -159.180159 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -537.782319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.782319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.161196 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.649 local terms energy: -146.533298 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -37.576 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -528.981625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.981625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.449915 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.184 local terms energy: -138.456875 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -484.134953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.134953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.084703 (E_RNA) where: Base-Base interactions energy: -357.543 where: short stacking energy: -136.311 Base-Backbone interact. energy: 1.655 local terms energy: -137.196813 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 8.950 (S_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: -458.859345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.859345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.289079 (E_RNA) where: Base-Base interactions energy: -344.527 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.936 local terms energy: -127.826574 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 14.430 (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: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -445.658433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.658433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.959049 (E_RNA) where: Base-Base interactions energy: -335.116 where: short stacking energy: -125.638 Base-Backbone interact. energy: -0.084 local terms energy: -116.758697 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -33.584 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: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -420.657170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.657170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.443723 (E_RNA) where: Base-Base interactions energy: -316.698 where: short stacking energy: -125.608 Base-Backbone interact. energy: 7.195 local terms energy: -125.940951 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 14.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -408.450208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.450208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.791146 (E_RNA) where: Base-Base interactions energy: -298.106 where: short stacking energy: -109.617 Base-Backbone interact. energy: -0.312 local terms energy: -114.373027 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -360.737354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.737354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.286056 (E_RNA) where: Base-Base interactions energy: -258.419 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.852 local terms energy: -122.014925 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 20.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -608.600093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.600093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.984723 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.075 local terms energy: -167.843053 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -601.170901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.170901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475116 (E_RNA) where: Base-Base interactions energy: -438.424 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.239 local terms energy: -163.118677 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -536.207427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.207427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.547642 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -151.301 Base-Backbone interact. energy: 1.669 local terms energy: -140.364857 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -529.073177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.073177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.605121 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -147.026 Base-Backbone interact. energy: 0.047 local terms energy: -146.034697 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -486.063679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.063679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.771986 (E_RNA) where: Base-Base interactions energy: -365.297 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.144 local terms energy: -127.330982 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -471.768809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.768809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.911279 (E_RNA) where: Base-Base interactions energy: -354.217 where: short stacking energy: -136.288 Base-Backbone interact. energy: 0.216 local terms energy: -125.910020 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 8.142 (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: 24 Temperature: 1.200000 Total energy: -428.758090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.758090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.743432 (E_RNA) where: Base-Base interactions energy: -311.971 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.450 local terms energy: -128.321492 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 11.985 (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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -441.481437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.481437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.433906 (E_RNA) where: Base-Base interactions energy: -319.820 where: short stacking energy: -119.720 Base-Backbone interact. energy: 2.066 local terms energy: -130.680516 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -421.410341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.410341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.055225 (E_RNA) where: Base-Base interactions energy: -297.324 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.327 local terms energy: -130.403759 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -376.085379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.085379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.987436 (E_RNA) where: Base-Base interactions energy: -275.604 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.824 local terms energy: -124.559713 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 24.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -605.107013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.107013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.217538 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -175.857 Base-Backbone interact. energy: -0.006 local terms energy: -160.282941 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.848 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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -593.984032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109275 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -164.743 Base-Backbone interact. energy: 0.106 local terms energy: -157.313825 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -539.757061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.757061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.938342 (E_RNA) where: Base-Base interactions energy: -410.865 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.651 local terms energy: -128.422232 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -533.248634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.248634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.811036 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.574 local terms energy: -133.051902 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -42.624 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -482.553626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.553626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.726697 (E_RNA) where: Base-Base interactions energy: -349.874 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.876 local terms energy: -136.385830 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -479.541527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.541527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.589542 (E_RNA) where: Base-Base interactions energy: -351.897 where: short stacking energy: -131.048 Base-Backbone interact. energy: 0.424 local terms energy: -135.611652 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -433.786895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.786895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.641710 (E_RNA) where: Base-Base interactions energy: -325.679 where: short stacking energy: -131.241 Base-Backbone interact. energy: -1.282 local terms energy: -117.680441 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 10.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -442.175950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.175950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.770130 (E_RNA) where: Base-Base interactions energy: -327.128 where: short stacking energy: -121.920 Base-Backbone interact. energy: 2.873 local terms energy: -125.515168 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -428.744357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.744357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.358480 (E_RNA) where: Base-Base interactions energy: -308.535 where: short stacking energy: -122.296 Base-Backbone interact. energy: -0.513 local terms energy: -131.310214 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 11.614 (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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -353.045065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.045065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.675518 (E_RNA) where: Base-Base interactions energy: -259.987 where: short stacking energy: -107.812 Base-Backbone interact. energy: -0.657 local terms energy: -118.031772 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 25.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -598.209030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.318920 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.006 local terms energy: -161.398803 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.105 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -601.602993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.602993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.657899 (E_RNA) where: Base-Base interactions energy: -443.799 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.000 local terms energy: -157.858375 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -546.412970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.412970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.318744 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -153.226 Base-Backbone interact. energy: -2.543 local terms energy: -141.502215 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -545.368421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.368421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.052669 (E_RNA) where: Base-Base interactions energy: -405.087 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.474 local terms energy: -140.491857 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -493.768812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.768812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.119939 (E_RNA) where: Base-Base interactions energy: -361.541 where: short stacking energy: -143.006 Base-Backbone interact. energy: 2.382 local terms energy: -140.961760 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -462.327058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.327058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.687772 (E_RNA) where: Base-Base interactions energy: -344.591 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.719 local terms energy: -127.377403 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -443.309066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.309066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.574270 (E_RNA) where: Base-Base interactions energy: -332.977 where: short stacking energy: -135.097 Base-Backbone interact. energy: 0.042 local terms energy: -120.638882 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -447.385569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.385569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.882791 (E_RNA) where: Base-Base interactions energy: -337.584 where: short stacking energy: -118.165 Base-Backbone interact. energy: 1.474 local terms energy: -114.772876 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -436.763871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.763871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.282004 (E_RNA) where: Base-Base interactions energy: -312.645 where: short stacking energy: -124.840 Base-Backbone interact. energy: -0.061 local terms energy: -131.575972 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 7.518 (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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -336.232093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.232093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.131245 (E_RNA) where: Base-Base interactions energy: -249.680 where: short stacking energy: -98.099 Base-Backbone interact. energy: 2.103 local terms energy: -116.554181 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 27.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -609.696356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.696356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.943145 (E_RNA) where: Base-Base interactions energy: -445.914 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.000 local terms energy: -164.028563 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -608.029812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.029812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.765917 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.212 local terms energy: -168.077149 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -51.589 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: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -540.856780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.856780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.759817 (E_RNA) where: Base-Base interactions energy: -390.249 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.230 local terms energy: -153.280851 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -43.174 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -535.926721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.926721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026042 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -145.498 Base-Backbone interact. energy: 1.971 local terms energy: -143.628488 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -40.272 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -500.370615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.370615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.378367 (E_RNA) where: Base-Base interactions energy: -370.299 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.198 local terms energy: -135.461084 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -449.893600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.893600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.962570 (E_RNA) where: Base-Base interactions energy: -332.023 where: short stacking energy: -132.135 Base-Backbone interact. energy: -2.115 local terms energy: -124.824659 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 9.069 (S_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: -472.505811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.505811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.936502 (E_RNA) where: Base-Base interactions energy: -351.044 where: short stacking energy: -130.333 Base-Backbone interact. energy: -0.625 local terms energy: -126.267438 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -433.197177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.197177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.248948 (E_RNA) where: Base-Base interactions energy: -319.243 where: short stacking energy: -113.979 Base-Backbone interact. energy: -0.283 local terms energy: -117.722432 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 4.052 (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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -416.515064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.515064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.863423 (E_RNA) where: Base-Base interactions energy: -308.307 where: short stacking energy: -112.812 Base-Backbone interact. energy: 5.441 local terms energy: -128.996855 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 15.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -334.591310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.591310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.641523 (E_RNA) where: Base-Base interactions energy: -254.097 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.225 local terms energy: -109.319235 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 29.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -612.327219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.327219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.647054 (E_RNA) where: Base-Base interactions energy: -438.827 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.002 local terms energy: -173.817683 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -52.923 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -608.311612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.311612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.641516 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.126 local terms energy: -169.594579 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -538.576882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.576882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.637753 (E_RNA) where: Base-Base interactions energy: -398.481 where: short stacking energy: -142.552 Base-Backbone interact. energy: 3.646 local terms energy: -144.802361 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -38.625 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -525.127027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.127027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.850671 (E_RNA) where: Base-Base interactions energy: -387.067 where: short stacking energy: -145.897 Base-Backbone interact. energy: 0.044 local terms energy: -144.827903 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 6.724 (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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -462.406610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.406610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.608871 (E_RNA) where: Base-Base interactions energy: -347.312 where: short stacking energy: -132.425 Base-Backbone interact. energy: 1.515 local terms energy: -127.811556 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 11.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -480.813168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.813168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.982230 (E_RNA) where: Base-Base interactions energy: -351.470 where: short stacking energy: -135.413 Base-Backbone interact. energy: 1.313 local terms energy: -136.356620 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -463.542263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.542263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.199919 (E_RNA) where: Base-Base interactions energy: -337.610 where: short stacking energy: -127.199 Base-Backbone interact. energy: -0.285 local terms energy: -131.305153 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 5.658 (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: 28 Temperature: 1.250000 Total energy: -450.804488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.804488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.463602 (E_RNA) where: Base-Base interactions energy: -323.953 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.951 local terms energy: -129.559535 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -32.280 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: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -343.448148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.448148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.973870 (E_RNA) where: Base-Base interactions energy: -251.146 where: short stacking energy: -98.634 Base-Backbone interact. energy: 0.488 local terms energy: -110.316744 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 17.526 (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: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -404.257985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.257985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.896880 (E_RNA) where: Base-Base interactions energy: -299.320 where: short stacking energy: -112.008 Base-Backbone interact. energy: -0.682 local terms energy: -110.894534 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 6.639 (S_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: 29 Temperature: 0.900000 Total energy: -620.854300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.854300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.969720 (E_RNA) where: Base-Base interactions energy: -451.735 where: short stacking energy: -175.126 Base-Backbone interact. energy: -0.002 local terms energy: -169.232320 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -605.738969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.738969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.838448 (E_RNA) where: Base-Base interactions energy: -445.664 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.005 local terms energy: -160.168984 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -53.328 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -551.526423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.526423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947676 (E_RNA) where: Base-Base interactions energy: -411.045 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.807 local terms energy: -140.095386 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -516.680847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.680847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.134738 (E_RNA) where: Base-Base interactions energy: -389.260 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.598 local terms energy: -128.275939 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -448.442251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.442251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.861175 (E_RNA) where: Base-Base interactions energy: -332.842 where: short stacking energy: -115.537 Base-Backbone interact. energy: -0.623 local terms energy: -123.395451 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -488.238116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.238116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.721037 (E_RNA) where: Base-Base interactions energy: -358.133 where: short stacking energy: -127.129 Base-Backbone interact. energy: 0.220 local terms energy: -135.482044 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -484.386282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.386282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.479668 (E_RNA) where: Base-Base interactions energy: -349.494 where: short stacking energy: -136.729 Base-Backbone interact. energy: -1.131 local terms energy: -139.854816 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -452.624487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.624487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.405694 (E_RNA) where: Base-Base interactions energy: -323.130 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.715 local terms energy: -132.560430 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 3.781 (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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -344.723150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.723150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.694263 (E_RNA) where: Base-Base interactions energy: -263.856 where: short stacking energy: -97.937 Base-Backbone interact. energy: -1.295 local terms energy: -105.543184 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 25.971 (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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -415.345813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.345813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.862239 (E_RNA) where: Base-Base interactions energy: -303.701 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.300 local terms energy: -115.861271 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -609.010560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.010560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.504061 (E_RNA) where: Base-Base interactions energy: -444.297 where: short stacking energy: -176.231 Base-Backbone interact. energy: -0.001 local terms energy: -165.205453 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -609.330226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.330226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.600053 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.002 local terms energy: -170.016181 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -49.506 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -555.397430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.397430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714103 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.396 local terms energy: -144.425800 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -42.912 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -530.821783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.821783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.269400 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -145.871 Base-Backbone interact. energy: -1.166 local terms energy: -135.261432 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -38.708 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -486.751490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.751490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.040476 (E_RNA) where: Base-Base interactions energy: -352.748 where: short stacking energy: -137.515 Base-Backbone interact. energy: 0.288 local terms energy: -142.580041 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -448.135985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.135985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.617730 (E_RNA) where: Base-Base interactions energy: -328.893 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.409 local terms energy: -130.315950 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 11.482 (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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -475.980112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.980112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.190543 (E_RNA) where: Base-Base interactions energy: -340.149 where: short stacking energy: -108.213 Base-Backbone interact. energy: 2.062 local terms energy: -138.103492 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -34.268 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: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -462.069870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.069870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.262250 (E_RNA) where: Base-Base interactions energy: -356.073 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.670 local terms energy: -110.520118 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -427.808479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.808479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.306913 (E_RNA) where: Base-Base interactions energy: -320.711 where: short stacking energy: -111.185 Base-Backbone interact. energy: 2.568 local terms energy: -113.163220 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -26.147 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: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -326.484135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.484135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.896728 (E_RNA) where: Base-Base interactions energy: -246.088 where: short stacking energy: -97.577 Base-Backbone interact. energy: 5.083 local terms energy: -106.892214 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 21.413 (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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -614.626747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.626747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.002781 (E_RNA) where: Base-Base interactions energy: -450.369 where: short stacking energy: -179.295 Base-Backbone interact. energy: -0.575 local terms energy: -164.059260 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -612.530473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.530473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.599948 (E_RNA) where: Base-Base interactions energy: -448.055 where: short stacking energy: -175.688 Base-Backbone interact. energy: -0.000 local terms energy: -164.544553 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.643 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: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -543.479565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.992669 (E_RNA) where: Base-Base interactions energy: -408.831 where: short stacking energy: -148.570 Base-Backbone interact. energy: 2.352 local terms energy: -138.513163 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -535.926592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.926592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.109047 (E_RNA) where: Base-Base interactions energy: -403.115 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.198 local terms energy: -134.795796 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -41.906 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: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -494.129285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.129285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.858228 (E_RNA) where: Base-Base interactions energy: -371.520 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.390 local terms energy: -132.947636 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 10.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -463.067065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.067065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.826628 (E_RNA) where: Base-Base interactions energy: -348.176 where: short stacking energy: -121.731 Base-Backbone interact. energy: -0.588 local terms energy: -120.062779 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 5.760 (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: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -445.994875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.994875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.357650 (E_RNA) where: Base-Base interactions energy: -331.272 where: short stacking energy: -128.224 Base-Backbone interact. energy: -0.460 local terms energy: -126.626425 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 12.363 (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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -467.151710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.151710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.175619 (E_RNA) where: Base-Base interactions energy: -342.926 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.257 local terms energy: -128.992630 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -405.879136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.879136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.350490 (E_RNA) where: Base-Base interactions energy: -301.132 where: short stacking energy: -108.346 Base-Backbone interact. energy: 0.753 local terms energy: -112.971295 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -331.516583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.516583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.858245 (E_RNA) where: Base-Base interactions energy: -244.655 where: short stacking energy: -98.900 Base-Backbone interact. energy: -0.936 local terms energy: -116.266845 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 30.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -607.995485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.995485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.067131 (E_RNA) where: Base-Base interactions energy: -444.325 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.002 local terms energy: -163.740194 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.827 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -599.267420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.267420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.631470 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.001 local terms energy: -159.418932 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.466 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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -542.526348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.526348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.890632 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.318 local terms energy: -151.542996 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -535.646934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.646934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.244309 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -143.352 Base-Backbone interact. energy: 2.540 local terms energy: -142.016304 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -492.799825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.799825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.421868 (E_RNA) where: Base-Base interactions energy: -359.957 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.393 local terms energy: -143.071743 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 10.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -478.199985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.199985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.101374 (E_RNA) where: Base-Base interactions energy: -364.500 where: short stacking energy: -132.069 Base-Backbone interact. energy: -0.342 local terms energy: -116.259763 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -494.797672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.797672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.272273 (E_RNA) where: Base-Base interactions energy: -371.010 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.040 local terms energy: -126.222770 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -433.328005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.328005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.585995 (E_RNA) where: Base-Base interactions energy: -318.870 where: short stacking energy: -129.078 Base-Backbone interact. energy: -1.930 local terms energy: -122.786513 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 10.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -404.846736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.846736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.900201 (E_RNA) where: Base-Base interactions energy: -311.854 where: short stacking energy: -112.701 Base-Backbone interact. energy: 2.157 local terms energy: -103.202610 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -330.892038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.892038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.361940 (E_RNA) where: Base-Base interactions energy: -247.774 where: short stacking energy: -100.275 Base-Backbone interact. energy: 2.035 local terms energy: -114.622309 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 29.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -613.648728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.648728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.999784 (E_RNA) where: Base-Base interactions energy: -439.020 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.007 local terms energy: -174.973283 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -596.606415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.606415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691127 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.001 local terms energy: -155.095930 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -556.077564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.077564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.089964 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.125 local terms energy: -156.603030 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 3.012 (S_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: 33 Temperature: 1.050000 Total energy: -533.075110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.075110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.256384 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -147.457 Base-Backbone interact. energy: -1.281 local terms energy: -137.727012 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -42.045 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: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -493.798969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.798969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.824525 (E_RNA) where: Base-Base interactions energy: -362.213 where: short stacking energy: -140.205 Base-Backbone interact. energy: -0.671 local terms energy: -137.941181 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 7.026 (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: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -497.523409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.523409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.900261 (E_RNA) where: Base-Base interactions energy: -369.000 where: short stacking energy: -139.397 Base-Backbone interact. energy: -1.327 local terms energy: -130.573143 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -472.889030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.889030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.178104 (E_RNA) where: Base-Base interactions energy: -345.551 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.721 local terms energy: -128.906080 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -422.137157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.137157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.356279 (E_RNA) where: Base-Base interactions energy: -331.214 where: short stacking energy: -134.517 Base-Backbone interact. energy: 0.022 local terms energy: -99.163456 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -420.555477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.555477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.592761 (E_RNA) where: Base-Base interactions energy: -326.927 where: short stacking energy: -126.161 Base-Backbone interact. energy: 5.521 local terms energy: -104.186514 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -317.919419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.919419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.916094 (E_RNA) where: Base-Base interactions energy: -236.752 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.101 local terms energy: -104.062887 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 22.997 (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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -607.827725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.827725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.211714 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.001 local terms energy: -166.702650 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.256 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -608.678913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.678913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.909203 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.002 local terms energy: -163.813340 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -565.672358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.672358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800197 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.375 local terms energy: -143.755693 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -45.322 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: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -544.019847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.808359 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -147.753 Base-Backbone interact. energy: 2.773 local terms energy: -147.669519 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -496.349855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.349855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.770447 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.561 local terms energy: -133.037949 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -512.192695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.192695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.976282 (E_RNA) where: Base-Base interactions energy: -377.342 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.013 local terms energy: -136.621703 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -473.932758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.932758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.661083 (E_RNA) where: Base-Base interactions energy: -350.340 where: short stacking energy: -128.567 Base-Backbone interact. energy: -0.315 local terms energy: -127.005854 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -429.987374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.987374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.587938 (E_RNA) where: Base-Base interactions energy: -317.740 where: short stacking energy: -117.456 Base-Backbone interact. energy: 0.473 local terms energy: -122.321426 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -393.405218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.405218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.212727 (E_RNA) where: Base-Base interactions energy: -290.529 where: short stacking energy: -106.441 Base-Backbone interact. energy: 6.114 local terms energy: -115.797099 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -352.631560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.631560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.205936 (E_RNA) where: Base-Base interactions energy: -257.389 where: short stacking energy: -96.468 Base-Backbone interact. energy: 1.061 local terms energy: -112.877545 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 16.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -608.717021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.717021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.997327 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.000 local terms energy: -169.789191 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -591.029860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.029860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053568 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.002 local terms energy: -161.151240 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -568.534123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.062702 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.344 local terms energy: -147.514238 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -542.500237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.897158 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -151.410 Base-Backbone interact. energy: 2.013 local terms energy: -139.215865 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -512.155763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.155763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.556803 (E_RNA) where: Base-Base interactions energy: -381.555 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.131 local terms energy: -136.871146 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -496.134419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.134419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.456930 (E_RNA) where: Base-Base interactions energy: -371.204 where: short stacking energy: -130.516 Base-Backbone interact. energy: 1.783 local terms energy: -129.035414 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -512.219592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.219592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.826642 (E_RNA) where: Base-Base interactions energy: -381.323 where: short stacking energy: -143.437 Base-Backbone interact. energy: 2.656 local terms energy: -135.159501 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -425.248778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.248778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.398263 (E_RNA) where: Base-Base interactions energy: -304.464 where: short stacking energy: -105.228 Base-Backbone interact. energy: 1.837 local terms energy: -128.770522 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -425.292755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.292755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.558056 (E_RNA) where: Base-Base interactions energy: -317.136 where: short stacking energy: -114.196 Base-Backbone interact. energy: 0.838 local terms energy: -115.259343 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 6.265 (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: 35 Temperature: 1.350000 Total energy: -338.460586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.460586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.264768 (E_RNA) where: Base-Base interactions energy: -249.054 where: short stacking energy: -106.387 Base-Backbone interact. energy: 3.730 local terms energy: -111.941476 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 18.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -605.261751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.316100 (E_RNA) where: Base-Base interactions energy: -448.195 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.003 local terms energy: -157.118870 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -589.568491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.568491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843449 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.018 local terms energy: -153.311426 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -550.773026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.773026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.045534 (E_RNA) where: Base-Base interactions energy: -418.177 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.239 local terms energy: -134.693626 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -573.458004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786711 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -157.481 Base-Backbone interact. energy: -0.255 local terms energy: -151.514046 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -510.837635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.837635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.950140 (E_RNA) where: Base-Base interactions energy: -369.881 where: short stacking energy: -142.917 Base-Backbone interact. energy: -0.216 local terms energy: -141.853227 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -485.037025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.037025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.049318 (E_RNA) where: Base-Base interactions energy: -368.120 where: short stacking energy: -142.571 Base-Backbone interact. energy: -0.063 local terms energy: -122.866207 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -505.979729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.979729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.103268 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.076 local terms energy: -135.371652 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -39.296 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: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -427.507169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.507169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.628950 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -106.461 Base-Backbone interact. energy: -0.033 local terms energy: -128.555973 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -411.881360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.881360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.970843 (E_RNA) where: Base-Base interactions energy: -307.625 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.173 local terms energy: -108.172932 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -326.921404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.921404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.918419 (E_RNA) where: Base-Base interactions energy: -259.696 where: short stacking energy: -87.989 Base-Backbone interact. energy: 1.356 local terms energy: -91.578874 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 22.997 (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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -607.370820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.370820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.481784 (E_RNA) where: Base-Base interactions energy: -443.073 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.012 local terms energy: -164.397118 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -49.351 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -547.147570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.147570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.671924 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -142.473 Base-Backbone interact. energy: -0.320 local terms energy: -145.704822 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -590.765888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.765888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.959109 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.002 local terms energy: -149.846105 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -562.427632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.427632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.625357 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.268 local terms energy: -144.572223 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -509.484131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.484131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.382482 (E_RNA) where: Base-Base interactions energy: -371.810 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.025 local terms energy: -139.547460 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -531.462182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.462182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.719246 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -152.371 Base-Backbone interact. energy: 0.604 local terms energy: -135.569449 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -472.198078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.198078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.449438 (E_RNA) where: Base-Base interactions energy: -348.879 where: short stacking energy: -132.885 Base-Backbone interact. energy: -2.450 local terms energy: -127.380194 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -435.259603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.259603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.159966 (E_RNA) where: Base-Base interactions energy: -325.811 where: short stacking energy: -120.815 Base-Backbone interact. energy: 0.474 local terms energy: -111.822997 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -435.720131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.720131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.165156 (E_RNA) where: Base-Base interactions energy: -332.752 where: short stacking energy: -121.929 Base-Backbone interact. energy: 2.508 local terms energy: -115.920350 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 10.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -321.495332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.495332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.278163 (E_RNA) where: Base-Base interactions energy: -241.392 where: short stacking energy: -100.319 Base-Backbone interact. energy: -0.877 local terms energy: -110.008608 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 30.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -613.442007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.442007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.577409 (E_RNA) where: Base-Base interactions energy: -449.570 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.041 local terms energy: -163.966376 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.603 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: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -569.180944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.492287 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -150.499 Base-Backbone interact. energy: 0.455 local terms energy: -152.609021 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -593.952071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.952071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183114 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.005 local terms energy: -156.296908 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -555.400769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748982 (E_RNA) where: Base-Base interactions energy: -410.587 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.275 local terms energy: -144.886797 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -43.564 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: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -522.796564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.796564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.141760 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.239 local terms energy: -138.894720 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -506.364079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.364079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.994345 (E_RNA) where: Base-Base interactions energy: -377.009 where: short stacking energy: -139.897 Base-Backbone interact. energy: 0.403 local terms energy: -132.387792 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -473.511760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.511760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.003299 (E_RNA) where: Base-Base interactions energy: -357.449 where: short stacking energy: -138.904 Base-Backbone interact. energy: 0.486 local terms energy: -124.585552 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -430.453955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.453955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.256360 (E_RNA) where: Base-Base interactions energy: -316.648 where: short stacking energy: -108.342 Base-Backbone interact. energy: 1.096 local terms energy: -115.705074 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -416.757647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.757647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.216316 (E_RNA) where: Base-Base interactions energy: -317.880 where: short stacking energy: -106.106 Base-Backbone interact. energy: 2.095 local terms energy: -107.430938 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -314.836903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.836903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.288882 (E_RNA) where: Base-Base interactions energy: -247.323 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.343 local terms energy: -94.622470 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 27.452 (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: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -601.571438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.893039 (E_RNA) where: Base-Base interactions energy: -440.259 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.123 local terms energy: -161.510754 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -48.387 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: 39 Temperature: 0.950000 Total energy: -601.363641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.363641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.923676 (E_RNA) where: Base-Base interactions energy: -443.196 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.002 local terms energy: -158.725435 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.096 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: 39 Temperature: 1.000000 Total energy: -554.544456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.165592 (E_RNA) where: Base-Base interactions energy: -405.827 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.437 local terms energy: -150.902028 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -565.650975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.076227 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.276 local terms energy: -157.022759 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -532.789099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.789099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638283 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -145.475 Base-Backbone interact. energy: 2.349 local terms energy: -140.418364 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -38.166 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: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -517.499489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.499489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.963969 (E_RNA) where: Base-Base interactions energy: -385.060 where: short stacking energy: -144.002 Base-Backbone interact. energy: 0.449 local terms energy: -135.352538 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 2.464 (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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -469.353278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.353278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.175089 (E_RNA) where: Base-Base interactions energy: -342.393 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.019 local terms energy: -134.762925 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -416.715778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.715778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.949249 (E_RNA) where: Base-Base interactions energy: -311.663 where: short stacking energy: -123.763 Base-Backbone interact. energy: 3.925 local terms energy: -115.211468 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 6.233 (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: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -424.729366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.729366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.170903 (E_RNA) where: Base-Base interactions energy: -311.668 where: short stacking energy: -118.627 Base-Backbone interact. energy: 3.582 local terms energy: -121.085314 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -314.068198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.068198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.979282 (E_RNA) where: Base-Base interactions energy: -242.271 where: short stacking energy: -89.750 Base-Backbone interact. energy: -1.148 local terms energy: -94.559509 where: bonds (distance) C4'-P energy: -9.927 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 23.911 (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: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -608.502159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.502159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.842934 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.002 local terms energy: -170.130463 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -601.242810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.242810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454697 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.001 local terms energy: -162.177428 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -569.891904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.891904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152791 (E_RNA) where: Base-Base interactions energy: -428.407 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.283 local terms energy: -141.461913 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -44.887 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -554.276024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.276024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.178040 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.450 local terms energy: -148.864772 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -513.939761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.939761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.574229 (E_RNA) where: Base-Base interactions energy: -375.182 where: short stacking energy: -128.665 Base-Backbone interact. energy: 1.515 local terms energy: -140.906947 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -37.354 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: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -529.166408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.166408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.947033 (E_RNA) where: Base-Base interactions energy: -396.992 where: short stacking energy: -148.620 Base-Backbone interact. energy: 0.071 local terms energy: -134.026589 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -494.580853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.580853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.242157 (E_RNA) where: Base-Base interactions energy: -358.450 where: short stacking energy: -133.521 Base-Backbone interact. energy: -0.453 local terms energy: -140.339282 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -435.871880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.871880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.053375 (E_RNA) where: Base-Base interactions energy: -327.669 where: short stacking energy: -112.298 Base-Backbone interact. energy: 0.616 local terms energy: -113.000129 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -414.112601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.112601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.662250 (E_RNA) where: Base-Base interactions energy: -307.737 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.203 local terms energy: -113.721620 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -313.407725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.407725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.044030 (E_RNA) where: Base-Base interactions energy: -223.523 where: short stacking energy: -86.965 Base-Backbone interact. energy: -0.262 local terms energy: -116.259577 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 26.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -613.569601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.569601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.829249 (E_RNA) where: Base-Base interactions energy: -445.426 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.000 local terms energy: -168.403184 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -600.763080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.110099 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.042 local terms energy: -168.347473 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -577.152242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.509161 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.519 local terms energy: -152.695939 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -549.046025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.046025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.989540 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.234 local terms energy: -148.295582 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -503.294277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.972167 (E_RNA) where: Base-Base interactions energy: -377.328 where: short stacking energy: -131.005 Base-Backbone interact. energy: 0.427 local terms energy: -127.070969 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -36.073 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: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -521.372023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.372023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.591709 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.641 local terms energy: -147.550011 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -42.518 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -482.886365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.886365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.237879 (E_RNA) where: Base-Base interactions energy: -370.371 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.308 local terms energy: -118.554512 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -423.105097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.105097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.312695 (E_RNA) where: Base-Base interactions energy: -314.356 where: short stacking energy: -112.777 Base-Backbone interact. energy: -0.170 local terms energy: -114.786059 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -425.631796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.631796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.946933 (E_RNA) where: Base-Base interactions energy: -315.970 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.517 local terms energy: -115.460822 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -309.489257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.489257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.628286 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -78.418 Base-Backbone interact. energy: -0.641 local terms energy: -108.841419 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 23.139 (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: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -611.670252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.670252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.787298 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.001 local terms energy: -165.143852 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -604.239435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.239435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262573 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.001 local terms energy: -165.123726 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -577.600845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.600845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.686517 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -152.543 Base-Backbone interact. energy: -0.206 local terms energy: -156.040082 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -563.934124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.934124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.597223 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.525 local terms energy: -146.442383 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -521.347486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.347486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.953814 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -138.991 Base-Backbone interact. energy: 1.955 local terms energy: -142.891461 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -507.142870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.142870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.340924 (E_RNA) where: Base-Base interactions energy: -370.799 where: short stacking energy: -133.581 Base-Backbone interact. energy: 1.983 local terms energy: -139.524760 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -429.491548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.491548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.115886 (E_RNA) where: Base-Base interactions energy: -319.259 where: short stacking energy: -118.353 Base-Backbone interact. energy: 0.351 local terms energy: -116.208041 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -472.122647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.122647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.720576 (E_RNA) where: Base-Base interactions energy: -362.947 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.106 local terms energy: -115.007088 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -398.990557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.990557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.884634 (E_RNA) where: Base-Base interactions energy: -298.025 where: short stacking energy: -116.571 Base-Backbone interact. energy: 1.268 local terms energy: -112.127592 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -307.856380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.856380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.616074 (E_RNA) where: Base-Base interactions energy: -227.095 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.404 local terms energy: -96.117796 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 15.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -617.043372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.043372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.202194 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.000 local terms energy: -172.914413 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -608.177418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.177418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333344 (E_RNA) where: Base-Base interactions energy: -445.342 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.124 local terms energy: -162.867714 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.350 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -568.863692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.863692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003184 (E_RNA) where: Base-Base interactions energy: -423.374 where: short stacking energy: -160.365 Base-Backbone interact. energy: -1.057 local terms energy: -144.572982 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -539.070385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.070385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479587 (E_RNA) where: Base-Base interactions energy: -389.057 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.006 local terms energy: -151.416474 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -39.780 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: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -560.337982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.337982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.426868 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.516 local terms energy: -133.421736 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -493.772087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.772087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.978673 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.207 local terms energy: -130.860496 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -37.861 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -439.360076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.360076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.645155 (E_RNA) where: Base-Base interactions energy: -331.718 where: short stacking energy: -123.942 Base-Backbone interact. energy: 0.401 local terms energy: -113.328104 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -477.838985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.838985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.573634 (E_RNA) where: Base-Base interactions energy: -349.548 where: short stacking energy: -137.832 Base-Backbone interact. energy: -0.018 local terms energy: -137.150857 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -410.573958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.573958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.452152 (E_RNA) where: Base-Base interactions energy: -296.138 where: short stacking energy: -106.486 Base-Backbone interact. energy: -1.338 local terms energy: -118.975523 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -336.668226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.668226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.198103 (E_RNA) where: Base-Base interactions energy: -269.838 where: short stacking energy: -94.462 Base-Backbone interact. energy: -1.040 local terms energy: -87.320042 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -4.234 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 21.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -620.752968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.752968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.866493 (E_RNA) where: Base-Base interactions energy: -445.696 where: short stacking energy: -173.896 Base-Backbone interact. energy: -0.041 local terms energy: -175.129546 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -52.631 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -601.177929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.177929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376912 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.001 local terms energy: -160.223452 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -549.500047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.500047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.969051 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -146.230 Base-Backbone interact. energy: 0.400 local terms energy: -150.470244 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -563.804794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.804794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475705 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.486 local terms energy: -144.746804 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -558.273456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.273456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.582408 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.977 local terms energy: -140.086909 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.309 (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: 44 Temperature: 1.150000 Total energy: -511.068761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.158286 (E_RNA) where: Base-Base interactions energy: -385.654 where: short stacking energy: -139.846 Base-Backbone interact. energy: -1.314 local terms energy: -130.190727 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -34.799 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -474.460251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.460251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.977710 (E_RNA) where: Base-Base interactions energy: -344.055 where: short stacking energy: -126.530 Base-Backbone interact. energy: -0.181 local terms energy: -137.252626 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -431.171838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.171838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.365482 (E_RNA) where: Base-Base interactions energy: -321.381 where: short stacking energy: -111.070 Base-Backbone interact. energy: 8.319 local terms energy: -120.303114 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -406.834509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.834509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.718494 (E_RNA) where: Base-Base interactions energy: -287.691 where: short stacking energy: -108.016 Base-Backbone interact. energy: -0.951 local terms energy: -122.076872 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -28.701 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -348.523225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.523225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.393656 (E_RNA) where: Base-Base interactions energy: -263.878 where: short stacking energy: -88.457 Base-Backbone interact. energy: 0.238 local terms energy: -101.753584 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 16.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -609.228315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.228315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.248281 (E_RNA) where: Base-Base interactions energy: -447.421 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.000 local terms energy: -161.826776 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.020 (S_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: 45 Temperature: 0.950000 Total energy: -601.341172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.341172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.716320 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.002 local terms energy: -160.930777 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -545.902381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.902381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068706 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.258 local terms energy: -149.753247 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -566.555755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684455 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.681 local terms energy: -147.819061 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -559.786972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.786972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.199615 (E_RNA) where: Base-Base interactions energy: -413.917 where: short stacking energy: -152.543 Base-Backbone interact. energy: 0.836 local terms energy: -147.118403 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -44.482 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: 45 Temperature: 1.150000 Total energy: -480.471923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.471923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.049291 (E_RNA) where: Base-Base interactions energy: -349.256 where: short stacking energy: -140.343 Base-Backbone interact. energy: 0.160 local terms energy: -136.529582 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -503.189987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.189987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.745284 (E_RNA) where: Base-Base interactions energy: -371.460 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.828 local terms energy: -133.457344 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -430.394584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.394584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.840728 (E_RNA) where: Base-Base interactions energy: -318.332 where: short stacking energy: -118.447 Base-Backbone interact. energy: 0.737 local terms energy: -118.246253 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -26.854 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -402.241844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.241844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.210961 (E_RNA) where: Base-Base interactions energy: -302.665 where: short stacking energy: -116.407 Base-Backbone interact. energy: 4.841 local terms energy: -112.387291 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -355.645711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.645711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.069453 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -84.889 Base-Backbone interact. energy: -0.063 local terms energy: -99.194381 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -598.199240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.350618 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.006 local terms energy: -154.943786 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -605.354849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.354849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.573990 (E_RNA) where: Base-Base interactions energy: -447.101 where: short stacking energy: -174.289 Base-Backbone interact. energy: -0.002 local terms energy: -158.470640 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -585.089262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.089262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316879 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -164.347 Base-Backbone interact. energy: -1.395 local terms energy: -152.718075 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -44.510 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: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -535.756898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.756898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516540 (E_RNA) where: Base-Base interactions energy: -397.015 where: short stacking energy: -148.071 Base-Backbone interact. energy: 0.404 local terms energy: -139.905552 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -37.017 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -561.519024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.753115 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -149.700 Base-Backbone interact. energy: -0.406 local terms energy: -146.699940 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -486.411777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.411777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.681037 (E_RNA) where: Base-Base interactions energy: -366.355 where: short stacking energy: -146.963 Base-Backbone interact. energy: 1.230 local terms energy: -126.405431 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -510.152763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.152763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.715468 (E_RNA) where: Base-Base interactions energy: -382.513 where: short stacking energy: -142.519 Base-Backbone interact. energy: 1.012 local terms energy: -130.214929 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -437.227606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.227606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.297976 (E_RNA) where: Base-Base interactions energy: -325.946 where: short stacking energy: -109.605 Base-Backbone interact. energy: -2.773 local terms energy: -112.578680 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -408.170611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.170611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.331112 (E_RNA) where: Base-Base interactions energy: -296.267 where: short stacking energy: -106.921 Base-Backbone interact. energy: 2.711 local terms energy: -122.775572 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 8.161 (S_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: 46 Temperature: 1.350000 Total energy: -370.711880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.711880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.306427 (E_RNA) where: Base-Base interactions energy: -288.082 where: short stacking energy: -106.716 Base-Backbone interact. energy: 0.680 local terms energy: -94.903769 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 11.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -603.347151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.347151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503704 (E_RNA) where: Base-Base interactions energy: -440.266 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.281 local terms energy: -162.956940 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -48.439 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -606.001880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.001880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.097958 (E_RNA) where: Base-Base interactions energy: -441.285 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.000 local terms energy: -164.813014 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -574.403939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.403939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882038 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.996 local terms energy: -151.382443 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -574.441516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.583153 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.264 local terms energy: -160.276838 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -536.476046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.476046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.075182 (E_RNA) where: Base-Base interactions energy: -395.696 where: short stacking energy: -153.446 Base-Backbone interact. energy: 0.500 local terms energy: -142.879336 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -504.804332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.804332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.589273 (E_RNA) where: Base-Base interactions energy: -370.506 where: short stacking energy: -136.311 Base-Backbone interact. energy: -0.209 local terms energy: -139.873917 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 5.785 (S_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: 47 Temperature: 1.200000 Total energy: -481.876271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.876271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.330146 (E_RNA) where: Base-Base interactions energy: -362.245 where: short stacking energy: -140.377 Base-Backbone interact. energy: 1.777 local terms energy: -124.428294 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -419.640184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.640184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.947891 (E_RNA) where: Base-Base interactions energy: -327.234 where: short stacking energy: -114.416 Base-Backbone interact. energy: 1.167 local terms energy: -98.880891 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 5.308 (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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -384.314677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.314677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.765490 (E_RNA) where: Base-Base interactions energy: -279.105 where: short stacking energy: -103.301 Base-Backbone interact. energy: -0.268 local terms energy: -114.392373 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -377.161962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.161962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.725461 (E_RNA) where: Base-Base interactions energy: -294.841 where: short stacking energy: -110.636 Base-Backbone interact. energy: -1.661 local terms energy: -93.223380 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 12.563 (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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -610.341998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.341998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.699306 (E_RNA) where: Base-Base interactions energy: -442.542 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.001 local terms energy: -168.156902 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -601.494664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.494664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602272 (E_RNA) where: Base-Base interactions energy: -449.821 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.001 local terms energy: -152.302355 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.108 (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: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -578.120317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.120317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245002 (E_RNA) where: Base-Base interactions energy: -419.194 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.659 local terms energy: -158.391839 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -569.743311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.743311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.843622 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.701 local terms energy: -151.150461 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -45.114 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -514.277923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.277923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.500515 (E_RNA) where: Base-Base interactions energy: -376.064 where: short stacking energy: -143.154 Base-Backbone interact. energy: 2.112 local terms energy: -143.548925 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -517.471731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.471731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.820534 (E_RNA) where: Base-Base interactions energy: -384.735 where: short stacking energy: -139.075 Base-Backbone interact. energy: 1.785 local terms energy: -136.870173 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -486.641946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.641946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.280354 (E_RNA) where: Base-Base interactions energy: -351.996 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.523 local terms energy: -140.943151 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -411.598351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.598351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.671101 (E_RNA) where: Base-Base interactions energy: -307.012 where: short stacking energy: -102.624 Base-Backbone interact. energy: 0.587 local terms energy: -107.245875 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -372.146949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.146949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.261129 (E_RNA) where: Base-Base interactions energy: -288.448 where: short stacking energy: -107.269 Base-Backbone interact. energy: 5.720 local terms energy: -100.532791 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -9.836 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -379.002169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.002169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.531883 (E_RNA) where: Base-Base interactions energy: -275.060 where: short stacking energy: -104.447 Base-Backbone interact. energy: 0.793 local terms energy: -114.264724 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 9.530 (S_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: 49 Temperature: 0.900000 Total energy: -613.069917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.069917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.225681 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.000 local terms energy: -173.514140 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -577.630411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.630411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.889687 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -160.810 Base-Backbone interact. energy: 0.382 local terms energy: -154.237850 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -584.829189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.829189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966815 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.041 local terms energy: -157.936319 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -564.446468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.446468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.771748 (E_RNA) where: Base-Base interactions energy: -423.641 where: short stacking energy: -161.074 Base-Backbone interact. energy: 1.190 local terms energy: -142.320865 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -518.311878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.311878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.087017 (E_RNA) where: Base-Base interactions energy: -388.976 where: short stacking energy: -144.761 Base-Backbone interact. energy: 0.304 local terms energy: -132.415217 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -520.104026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.104026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.362762 (E_RNA) where: Base-Base interactions energy: -380.498 where: short stacking energy: -139.282 Base-Backbone interact. energy: -0.088 local terms energy: -141.777344 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -499.511423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.511423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.102222 (E_RNA) where: Base-Base interactions energy: -372.449 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.154 local terms energy: -134.838806 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -369.991544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.991544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.884468 (E_RNA) where: Base-Base interactions energy: -282.479 where: short stacking energy: -102.330 Base-Backbone interact. energy: 0.872 local terms energy: -99.277534 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 10.893 (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: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -412.706880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.706880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.827227 (E_RNA) where: Base-Base interactions energy: -307.251 where: short stacking energy: -111.609 Base-Backbone interact. energy: 0.080 local terms energy: -109.657038 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -353.654493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.654493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.734680 (E_RNA) where: Base-Base interactions energy: -270.258 where: short stacking energy: -93.699 Base-Backbone interact. energy: -0.457 local terms energy: -106.020119 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 23.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -593.730151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944323 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.956 local terms energy: -162.519019 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -600.696110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.696110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.922801 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.002 local terms energy: -162.565540 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.938 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -577.096112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.281629 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.003 local terms energy: -152.916901 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -587.569056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.569056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975435 (E_RNA) where: Base-Base interactions energy: -429.558 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.432 local terms energy: -157.985129 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -536.272645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.272645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.791137 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -140.352 Base-Backbone interact. energy: -0.018 local terms energy: -152.012765 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -39.772 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: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -524.959941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.959941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.013122 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.482 local terms energy: -140.184159 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -476.488116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.488116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.889965 (E_RNA) where: Base-Base interactions energy: -343.083 where: short stacking energy: -134.680 Base-Backbone interact. energy: 0.235 local terms energy: -138.041978 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -379.051566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.051566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.052781 (E_RNA) where: Base-Base interactions energy: -261.167 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.826 local terms energy: -126.276403 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -388.375675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.375675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.842047 (E_RNA) where: Base-Base interactions energy: -299.501 where: short stacking energy: -99.908 Base-Backbone interact. energy: 1.050 local terms energy: -94.390793 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -409.795583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.795583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.552350 (E_RNA) where: Base-Base interactions energy: -313.101 where: short stacking energy: -105.668 Base-Backbone interact. energy: 3.629 local terms energy: -105.080465 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -583.684496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.684496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090078 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.582 local terms energy: -157.381115 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -599.166898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.360005 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.006 local terms energy: -158.627389 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -49.907 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -591.495460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.495460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.859191 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.001 local terms energy: -157.386138 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -48.854 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -571.990568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.559394 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.116 local terms energy: -160.288268 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -47.629 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: 51 Temperature: 1.100000 Total energy: -544.159003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.159003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.712382 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -147.742 Base-Backbone interact. energy: -1.589 local terms energy: -146.783499 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -39.881 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: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -494.072750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.072750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.399291 (E_RNA) where: Base-Base interactions energy: -357.789 where: short stacking energy: -126.012 Base-Backbone interact. energy: -0.007 local terms energy: -137.602928 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -501.227940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.227940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.875741 (E_RNA) where: Base-Base interactions energy: -365.134 where: short stacking energy: -133.504 Base-Backbone interact. energy: 2.683 local terms energy: -140.424095 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -390.046814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.046814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.965609 (E_RNA) where: Base-Base interactions energy: -283.006 where: short stacking energy: -106.417 Base-Backbone interact. energy: -0.322 local terms energy: -114.637948 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -457.876660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.876660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.725659 (E_RNA) where: Base-Base interactions energy: -341.588 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.095 local terms energy: -119.042481 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -386.339449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.339449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.267593 (E_RNA) where: Base-Base interactions energy: -277.499 where: short stacking energy: -101.448 Base-Backbone interact. energy: -0.818 local terms energy: -119.949843 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -25.634 Dist. restrs. and SS energy: 11.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -603.972701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.972701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.219806 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.000 local terms energy: -166.460113 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -576.319403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.319403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509886 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.568 local terms energy: -161.422226 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -591.230299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.391728 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.298 local terms energy: -161.471939 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -566.442998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082380 (E_RNA) where: Base-Base interactions energy: -412.504 where: short stacking energy: -152.334 Base-Backbone interact. energy: 0.209 local terms energy: -154.787898 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -519.308588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.308588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.871610 (E_RNA) where: Base-Base interactions energy: -383.386 where: short stacking energy: -135.199 Base-Backbone interact. energy: -0.019 local terms energy: -137.466133 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -522.238513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.238513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.541042 (E_RNA) where: Base-Base interactions energy: -391.938 where: short stacking energy: -145.096 Base-Backbone interact. energy: -0.541 local terms energy: -130.061858 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -421.317085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.317085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.049921 (E_RNA) where: Base-Base interactions energy: -308.170 where: short stacking energy: -111.235 Base-Backbone interact. energy: 0.194 local terms energy: -121.074418 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -479.681536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.681536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.802706 (E_RNA) where: Base-Base interactions energy: -353.098 where: short stacking energy: -131.358 Base-Backbone interact. energy: -0.115 local terms energy: -132.590244 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -410.483792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.483792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.731128 (E_RNA) where: Base-Base interactions energy: -304.836 where: short stacking energy: -98.144 Base-Backbone interact. energy: 0.067 local terms energy: -110.962273 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -468.187813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.187813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.586037 (E_RNA) where: Base-Base interactions energy: -347.372 where: short stacking energy: -131.185 Base-Backbone interact. energy: -0.119 local terms energy: -122.094472 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -35.525 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: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -610.839005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.839005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.055838 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.000 local terms energy: -171.652503 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -52.036 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -602.043796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.043796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.119049 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.000 local terms energy: -159.211057 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -579.114592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228513 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.461 local terms energy: -149.590230 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -43.372 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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -567.890241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.050875 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -159.605 Base-Backbone interact. energy: 0.521 local terms energy: -144.243316 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -45.813 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -507.050170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.050170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.688728 (E_RNA) where: Base-Base interactions energy: -374.437 where: short stacking energy: -142.423 Base-Backbone interact. energy: 0.120 local terms energy: -133.372137 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -36.578 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: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -515.814517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.814517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.788531 (E_RNA) where: Base-Base interactions energy: -375.821 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.706 local terms energy: -143.262105 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -432.236831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.236831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.052982 (E_RNA) where: Base-Base interactions energy: -320.292 where: short stacking energy: -113.255 Base-Backbone interact. energy: 2.361 local terms energy: -118.121972 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 3.816 (S_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: 53 Temperature: 1.250000 Total energy: -472.625957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.625957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.301935 (E_RNA) where: Base-Base interactions energy: -351.396 where: short stacking energy: -130.648 Base-Backbone interact. energy: 0.422 local terms energy: -129.327734 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -408.881305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.881305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.297556 (E_RNA) where: Base-Base interactions energy: -309.219 where: short stacking energy: -114.031 Base-Backbone interact. energy: 2.049 local terms energy: -107.127810 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -482.668057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.668057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.613630 (E_RNA) where: Base-Base interactions energy: -348.583 where: short stacking energy: -130.714 Base-Backbone interact. energy: -0.110 local terms energy: -135.920602 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -38.029 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -617.496711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.496711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.567577 (E_RNA) where: Base-Base interactions energy: -451.997 where: short stacking energy: -174.315 Base-Backbone interact. energy: -0.002 local terms energy: -165.568634 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -610.557892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.557892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.790889 (E_RNA) where: Base-Base interactions energy: -445.362 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.002 local terms energy: -165.427190 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.918 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: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -576.450810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.450810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.939488 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.349 local terms energy: -145.510574 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -575.233799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709789 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.118 local terms energy: -156.818558 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -521.831791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.831791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.706551 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -145.783 Base-Backbone interact. energy: 1.113 local terms energy: -122.271417 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -509.671250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.671250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.643961 (E_RNA) where: Base-Base interactions energy: -377.443 where: short stacking energy: -139.325 Base-Backbone interact. energy: 0.731 local terms energy: -135.932091 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 2.973 (S_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: 54 Temperature: 1.200000 Total energy: -492.826832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.826832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.398531 (E_RNA) where: Base-Base interactions energy: -371.106 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.154 local terms energy: -128.137752 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -421.316351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.316351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.636070 (E_RNA) where: Base-Base interactions energy: -317.630 where: short stacking energy: -116.453 Base-Backbone interact. energy: -0.334 local terms energy: -106.672388 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -474.371683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.371683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.998819 (E_RNA) where: Base-Base interactions energy: -346.526 where: short stacking energy: -125.661 Base-Backbone interact. energy: -0.227 local terms energy: -131.246644 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -424.604731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.604731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.225760 (E_RNA) where: Base-Base interactions energy: -308.920 where: short stacking energy: -100.832 Base-Backbone interact. energy: 0.712 local terms energy: -119.017030 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -605.576426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.576426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.947883 (E_RNA) where: Base-Base interactions energy: -446.514 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.001 local terms energy: -159.433037 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.046 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -601.110274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.110274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129229 (E_RNA) where: Base-Base interactions energy: -439.774 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.001 local terms energy: -161.354207 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -576.858588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.331655 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.403 local terms energy: -148.988953 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -581.838219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992356 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.283 local terms energy: -152.761437 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -496.925256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.925256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.597121 (E_RNA) where: Base-Base interactions energy: -357.952 where: short stacking energy: -132.796 Base-Backbone interact. energy: -0.026 local terms energy: -143.618516 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -36.082 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: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -526.211432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.211432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.525980 (E_RNA) where: Base-Base interactions energy: -387.322 where: short stacking energy: -136.574 Base-Backbone interact. energy: 2.195 local terms energy: -141.398513 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -39.577 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -525.195729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.195729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.951491 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.151 local terms energy: -130.495880 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -482.870649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.870649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.932314 (E_RNA) where: Base-Base interactions energy: -351.915 where: short stacking energy: -120.516 Base-Backbone interact. energy: 0.410 local terms energy: -136.427094 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -412.129275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.129275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.538596 (E_RNA) where: Base-Base interactions energy: -304.576 where: short stacking energy: -111.642 Base-Backbone interact. energy: 1.778 local terms energy: -113.740607 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -387.186387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.186387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.074068 (E_RNA) where: Base-Base interactions energy: -271.535 where: short stacking energy: -95.727 Base-Backbone interact. energy: -0.287 local terms energy: -121.252397 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -615.180481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.180481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.214952 (E_RNA) where: Base-Base interactions energy: -453.717 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.001 local terms energy: -161.849559 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -599.522061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.522061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.992461 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.001 local terms energy: -161.480508 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -47.634 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -582.835877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.835877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.936285 (E_RNA) where: Base-Base interactions energy: -426.740 where: short stacking energy: -158.205 Base-Backbone interact. energy: 0.334 local terms energy: -156.530001 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -584.376803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.376803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610853 (E_RNA) where: Base-Base interactions energy: -430.512 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.250 local terms energy: -153.848511 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -536.626137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.626137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.016263 (E_RNA) where: Base-Base interactions energy: -397.719 where: short stacking energy: -150.961 Base-Backbone interact. energy: -1.119 local terms energy: -138.178601 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -41.262 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -507.530134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.530134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.001663 (E_RNA) where: Base-Base interactions energy: -376.326 where: short stacking energy: -139.258 Base-Backbone interact. energy: 1.729 local terms energy: -134.405061 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -536.026983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.026983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.612037 (E_RNA) where: Base-Base interactions energy: -398.622 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.205 local terms energy: -137.784897 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -512.086196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.086196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.009241 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -143.505 Base-Backbone interact. energy: 1.719 local terms energy: -130.630274 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -427.454779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.454779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.733399 (E_RNA) where: Base-Base interactions energy: -314.050 where: short stacking energy: -110.776 Base-Backbone interact. energy: -1.063 local terms energy: -114.621069 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -26.840 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -365.070500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.070500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.175743 (E_RNA) where: Base-Base interactions energy: -265.311 where: short stacking energy: -96.816 Base-Backbone interact. energy: 0.261 local terms energy: -108.125998 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -613.411927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.411927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.509248 (E_RNA) where: Base-Base interactions energy: -438.038 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.001 local terms energy: -175.470006 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -582.032196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.032196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167022 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.386 local terms energy: -162.563284 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -587.686806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.686806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.180262 (E_RNA) where: Base-Base interactions energy: -427.107 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.001 local terms energy: -161.072703 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -578.886552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.886552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.155886 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -158.654 Base-Backbone interact. energy: -1.056 local terms energy: -159.889232 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -46.746 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: 57 Temperature: 1.100000 Total energy: -547.292388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.292388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.973969 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -149.549 Base-Backbone interact. energy: 0.797 local terms energy: -153.292441 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -39.535 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: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -582.924298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.396528 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.001 local terms energy: -158.770330 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -494.725845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.725845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.246846 (E_RNA) where: Base-Base interactions energy: -365.436 where: short stacking energy: -134.523 Base-Backbone interact. energy: 0.332 local terms energy: -132.142415 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.903 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -501.786956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.662592 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.472 local terms energy: -132.728223 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -429.339941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.339941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.010953 (E_RNA) where: Base-Base interactions energy: -303.872 where: short stacking energy: -121.682 Base-Backbone interact. energy: 5.079 local terms energy: -135.218164 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -350.002459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.002459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.608432 (E_RNA) where: Base-Base interactions energy: -267.288 where: short stacking energy: -89.349 Base-Backbone interact. energy: 0.202 local terms energy: -93.522782 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 10.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -609.713930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.713930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.003541 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.000 local terms energy: -165.720767 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -594.304718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.718529 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.065 local terms energy: -164.384577 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -587.323264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425273 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.242 local terms energy: -153.538242 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.229 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -593.421970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686972 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.002 local terms energy: -161.056314 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -585.789413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.789413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977854 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.281 local terms energy: -158.268526 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -525.328392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.328392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.550272 (E_RNA) where: Base-Base interactions energy: -383.220 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.021 local terms energy: -143.308844 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -40.925 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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -496.264505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.264505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.469080 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -140.667 Base-Backbone interact. energy: 0.026 local terms energy: -123.858792 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 1.205 (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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -501.916598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.916598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.439942 (E_RNA) where: Base-Base interactions energy: -365.906 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.603 local terms energy: -136.931136 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -418.722532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.722532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.143098 (E_RNA) where: Base-Base interactions energy: -307.620 where: short stacking energy: -108.642 Base-Backbone interact. energy: 0.304 local terms energy: -115.826936 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 4.421 (S_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: 58 Temperature: 1.350000 Total energy: -395.301353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.301353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.127015 (E_RNA) where: Base-Base interactions energy: -300.363 where: short stacking energy: -95.392 Base-Backbone interact. energy: 0.817 local terms energy: -98.580637 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -617.761882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.761882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.852272 (E_RNA) where: Base-Base interactions energy: -444.531 where: short stacking energy: -174.083 Base-Backbone interact. energy: -0.001 local terms energy: -173.320244 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.417 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -587.043816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.043816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.479445 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.153 local terms energy: -162.589662 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -46.164 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: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -585.595592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.664096 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.334 local terms energy: -156.458286 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.166 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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -585.530230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.530230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.683647 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.002 local terms energy: -156.094310 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -579.872177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.872177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646094 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.002 local terms energy: -150.745060 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -522.167415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.167415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.879744 (E_RNA) where: Base-Base interactions energy: -388.391 where: short stacking energy: -146.178 Base-Backbone interact. energy: 1.148 local terms energy: -135.636416 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -503.386262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.386262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061691 (E_RNA) where: Base-Base interactions energy: -367.276 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.359 local terms energy: -138.427523 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -501.253154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.370422 (E_RNA) where: Base-Base interactions energy: -374.493 where: short stacking energy: -137.949 Base-Backbone interact. energy: 2.789 local terms energy: -132.666074 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -423.668189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.668189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.623206 (E_RNA) where: Base-Base interactions energy: -324.956 where: short stacking energy: -111.958 Base-Backbone interact. energy: 7.397 local terms energy: -107.063895 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -25.415 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: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -405.565289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.565289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.574915 (E_RNA) where: Base-Base interactions energy: -296.575 where: short stacking energy: -112.524 Base-Backbone interact. energy: -0.495 local terms energy: -117.505651 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -623.399825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.399825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.536376 (E_RNA) where: Base-Base interactions energy: -451.896 where: short stacking energy: -175.774 Base-Backbone interact. energy: -0.156 local terms energy: -171.772304 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -587.039262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.039262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.275051 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.031 local terms energy: -166.853055 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -601.749917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.749917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.860903 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -173.101 Base-Backbone interact. energy: -0.001 local terms energy: -156.782158 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -573.592829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762154 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.487 local terms energy: -154.066870 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -583.328906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.599673 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.001 local terms energy: -160.076735 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -521.036491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.036491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.876195 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -146.180 Base-Backbone interact. energy: 0.058 local terms energy: -132.467649 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 1.840 (S_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: -497.768312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.768312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.557238 (E_RNA) where: Base-Base interactions energy: -378.830 where: short stacking energy: -134.221 Base-Backbone interact. energy: 1.546 local terms energy: -121.272794 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -502.464705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.464705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.053970 (E_RNA) where: Base-Base interactions energy: -382.706 where: short stacking energy: -142.610 Base-Backbone interact. energy: 1.557 local terms energy: -121.904640 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -35.205 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: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -401.335127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.335127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.663520 (E_RNA) where: Base-Base interactions energy: -301.423 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.855 local terms energy: -105.385328 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -437.662095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.662095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.354752 (E_RNA) where: Base-Base interactions energy: -332.290 where: short stacking energy: -115.839 Base-Backbone interact. energy: 3.964 local terms energy: -112.029177 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -30.147 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -608.102098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.102098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.313757 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -175.746 Base-Backbone interact. energy: -0.001 local terms energy: -164.252658 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -590.021167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.021167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130604 (E_RNA) where: Base-Base interactions energy: -428.446 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.126 local terms energy: -161.558257 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -45.221 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -596.119240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.119240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.290572 (E_RNA) where: Base-Base interactions energy: -441.305 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.001 local terms energy: -154.985320 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -51.499 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -596.057582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.057582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311955 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.002 local terms energy: -157.169881 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -569.907935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.907935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.092418 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.823 local terms energy: -145.139663 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -520.420558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.420558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.064902 (E_RNA) where: Base-Base interactions energy: -381.574 where: short stacking energy: -138.917 Base-Backbone interact. energy: -0.422 local terms energy: -142.069826 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -518.670992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.670992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.218630 (E_RNA) where: Base-Base interactions energy: -369.305 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.146 local terms energy: -149.766713 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -39.891 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: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -493.917813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.917813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.206794 (E_RNA) where: Base-Base interactions energy: -385.750 where: short stacking energy: -134.073 Base-Backbone interact. energy: 3.462 local terms energy: -111.918186 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -444.149090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.149090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.579512 (E_RNA) where: Base-Base interactions energy: -332.412 where: short stacking energy: -108.385 Base-Backbone interact. energy: -1.311 local terms energy: -111.857116 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -437.027604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.027604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.998046 (E_RNA) where: Base-Base interactions energy: -343.060 where: short stacking energy: -128.123 Base-Backbone interact. energy: 0.495 local terms energy: -97.432929 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -33.528 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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -616.868603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.868603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.875842 (E_RNA) where: Base-Base interactions energy: -453.964 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.042 local terms energy: -162.870041 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -585.371936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.581752 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -154.452 Base-Backbone interact. energy: -1.290 local terms energy: -160.590933 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -45.737 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -601.689081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.689081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.834164 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.000 local terms energy: -167.048125 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -595.777877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.367601 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.415 local terms energy: -158.526434 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -51.397 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -558.184795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.184795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.567953 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.219 local terms energy: -145.978725 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -515.147719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.147719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.094433 (E_RNA) where: Base-Base interactions energy: -370.908 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.062 local terms energy: -145.124061 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -515.856393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.856393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.988671 (E_RNA) where: Base-Base interactions energy: -396.039 where: short stacking energy: -134.497 Base-Backbone interact. energy: 1.116 local terms energy: -121.065491 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -39.060 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -505.762749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.762749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.778984 (E_RNA) where: Base-Base interactions energy: -384.694 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.287 local terms energy: -122.797581 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -437.576202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.576202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.040552 (E_RNA) where: Base-Base interactions energy: -324.474 where: short stacking energy: -116.712 Base-Backbone interact. energy: 0.565 local terms energy: -120.131420 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 6.464 (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: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -387.894585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.894585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.379963 (E_RNA) where: Base-Base interactions energy: -291.500 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.195 local terms energy: -100.684493 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -609.276843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.276843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.329149 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.002 local terms energy: -170.891685 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.505 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -600.645845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.645845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.739946 (E_RNA) where: Base-Base interactions energy: -445.871 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.001 local terms energy: -154.868675 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.916 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -580.539556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.955699 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.101 local terms energy: -160.666575 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -596.623890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891004 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.000 local terms energy: -161.448246 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -562.720075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.988827 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.331 local terms energy: -141.891402 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -522.059229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.059229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.134183 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.571 local terms energy: -145.983870 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -522.457667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.457667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.375634 (E_RNA) where: Base-Base interactions energy: -384.920 where: short stacking energy: -140.815 Base-Backbone interact. energy: -0.701 local terms energy: -137.754682 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -501.049423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.049423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.223670 (E_RNA) where: Base-Base interactions energy: -363.719 where: short stacking energy: -137.229 Base-Backbone interact. energy: -0.557 local terms energy: -137.948007 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -450.148192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.148192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.705128 (E_RNA) where: Base-Base interactions energy: -344.079 where: short stacking energy: -129.703 Base-Backbone interact. energy: 2.915 local terms energy: -111.540972 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -7.878 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -32.233 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -389.339311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.339311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.749441 (E_RNA) where: Base-Base interactions energy: -290.228 where: short stacking energy: -97.642 Base-Backbone interact. energy: 0.744 local terms energy: -110.265705 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 10.410 (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: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -605.313163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.313163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.506969 (E_RNA) where: Base-Base interactions energy: -441.479 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.047 local terms energy: -163.981077 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -50.840 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: 64 Temperature: 0.950000 Total energy: -609.745140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.745140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.854337 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.001 local terms energy: -171.727473 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -51.267 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: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -593.855025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.855025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.072091 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.280 local terms energy: -159.903895 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -567.740588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.740588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.915592 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.002 local terms energy: -150.201521 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -563.444216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.444216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840972 (E_RNA) where: Base-Base interactions energy: -418.360 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.491 local terms energy: -144.989342 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -42.751 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: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -533.836397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.836397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354424 (E_RNA) where: Base-Base interactions energy: -395.957 where: short stacking energy: -146.329 Base-Backbone interact. energy: -0.461 local terms energy: -137.936855 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -40.244 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -507.947990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.947990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.642449 (E_RNA) where: Base-Base interactions energy: -380.013 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.281 local terms energy: -130.348628 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -37.837 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -513.533084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.533084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.772602 (E_RNA) where: Base-Base interactions energy: -377.575 where: short stacking energy: -139.934 Base-Backbone interact. energy: -0.259 local terms energy: -136.938263 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -40.831 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: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -449.337764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.337764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.482129 (E_RNA) where: Base-Base interactions energy: -343.531 where: short stacking energy: -128.533 Base-Backbone interact. energy: 3.688 local terms energy: -114.639546 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -426.774602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.774602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.678094 (E_RNA) where: Base-Base interactions energy: -322.414 where: short stacking energy: -122.443 Base-Backbone interact. energy: 1.789 local terms energy: -111.053496 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -605.117423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.483721 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.003 local terms energy: -165.567594 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -607.155543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.155543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.367283 (E_RNA) where: Base-Base interactions energy: -444.323 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.043 local terms energy: -163.001727 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -605.721268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.721268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.810406 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.001 local terms energy: -164.404213 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -51.836 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -568.748206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.748206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095924 (E_RNA) where: Base-Base interactions energy: -422.183 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.426 local terms energy: -146.821546 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -571.756547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.239018 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.023 local terms energy: -151.796710 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.747 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -524.192573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.192573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.073432 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -148.258 Base-Backbone interact. energy: 4.031 local terms energy: -138.373449 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -509.893786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.893786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.460404 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -142.574 Base-Backbone interact. energy: 0.786 local terms energy: -126.149428 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -39.405 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -516.758666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.758666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.461014 (E_RNA) where: Base-Base interactions energy: -375.302 where: short stacking energy: -131.817 Base-Backbone interact. energy: -0.094 local terms energy: -142.065058 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -38.847 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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -462.334150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.334150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.693330 (E_RNA) where: Base-Base interactions energy: -334.707 where: short stacking energy: -126.874 Base-Backbone interact. energy: 1.124 local terms energy: -134.110602 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -35.072 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -404.841996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.841996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.419839 (E_RNA) where: Base-Base interactions energy: -301.837 where: short stacking energy: -99.735 Base-Backbone interact. energy: 1.989 local terms energy: -108.572011 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -611.927801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.927801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.999198 (E_RNA) where: Base-Base interactions energy: -446.200 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.001 local terms energy: -165.798155 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -595.831719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.831719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120863 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.240 local terms energy: -161.855962 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -601.061916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225584 (E_RNA) where: Base-Base interactions energy: -442.392 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.003 local terms energy: -161.542748 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -563.704579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.704579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000465 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.418 local terms energy: -134.879553 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -568.523479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.920917 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.003 local terms energy: -152.813280 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -48.633 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: 66 Temperature: 1.150000 Total energy: -511.092871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.092871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.468994 (E_RNA) where: Base-Base interactions energy: -374.055 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.185 local terms energy: -137.229156 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -523.755694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.755694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.774445 (E_RNA) where: Base-Base interactions energy: -387.273 where: short stacking energy: -147.849 Base-Backbone interact. energy: 1.424 local terms energy: -138.925429 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -509.997520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.997520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.449796 (E_RNA) where: Base-Base interactions energy: -376.132 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.705 local terms energy: -134.612602 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -485.641448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.641448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.424252 (E_RNA) where: Base-Base interactions energy: -356.674 where: short stacking energy: -132.057 Base-Backbone interact. energy: -1.764 local terms energy: -130.986282 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -406.323862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.323862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.335246 (E_RNA) where: Base-Base interactions energy: -311.687 where: short stacking energy: -114.160 Base-Backbone interact. energy: 0.404 local terms energy: -103.052679 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -611.555851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.555851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.744928 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.004 local terms energy: -171.460898 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -52.795 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -603.277702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.277702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.615988 (E_RNA) where: Base-Base interactions energy: -444.964 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.157 local terms energy: -158.495617 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -51.110 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.958220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.958220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141429 (E_RNA) where: Base-Base interactions energy: -441.175 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.040 local terms energy: -150.926465 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -592.564159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.758090 (E_RNA) where: Base-Base interactions energy: -435.088 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.002 local terms energy: -157.668290 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -50.438 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: 67 Temperature: 1.100000 Total energy: -559.985771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.440675 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.991 local terms energy: -147.155660 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -514.055234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.055234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.954614 (E_RNA) where: Base-Base interactions energy: -387.074 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.106 local terms energy: -127.774462 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -517.134470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.134470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.390879 (E_RNA) where: Base-Base interactions energy: -389.834 where: short stacking energy: -136.627 Base-Backbone interact. energy: 0.357 local terms energy: -127.913865 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -507.910267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.910267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.529961 (E_RNA) where: Base-Base interactions energy: -374.900 where: short stacking energy: -139.395 Base-Backbone interact. energy: 0.437 local terms energy: -134.067140 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -486.241344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.241344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.735212 (E_RNA) where: Base-Base interactions energy: -361.240 where: short stacking energy: -140.903 Base-Backbone interact. energy: 2.139 local terms energy: -131.634290 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -380.152279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.152279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.328628 (E_RNA) where: Base-Base interactions energy: -279.594 where: short stacking energy: -98.646 Base-Backbone interact. energy: 0.123 local terms energy: -111.857204 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 11.176 (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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -614.689763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.689763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.880741 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -168.305 Base-Backbone interact. energy: -0.002 local terms energy: -174.225602 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -604.265780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.265780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.482259 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.006 local terms energy: -164.211485 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -51.480 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -586.290670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.290670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.389585 (E_RNA) where: Base-Base interactions energy: -431.737 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.010 local terms energy: -158.087958 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -581.167051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.167051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.257076 (E_RNA) where: Base-Base interactions energy: -431.132 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.424 local terms energy: -149.700956 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.039 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: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -573.408310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.408310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.669035 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.280 local terms energy: -156.361997 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -507.274490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.274490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.907575 (E_RNA) where: Base-Base interactions energy: -378.003 where: short stacking energy: -138.875 Base-Backbone interact. energy: 0.647 local terms energy: -130.551815 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.303 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -514.185949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.185949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.575923 (E_RNA) where: Base-Base interactions energy: -383.681 where: short stacking energy: -142.037 Base-Backbone interact. energy: 2.236 local terms energy: -133.131080 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -512.343823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.343823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.514327 (E_RNA) where: Base-Base interactions energy: -374.605 where: short stacking energy: -143.439 Base-Backbone interact. energy: 0.259 local terms energy: -141.168710 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -503.354671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.354671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.658570 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -143.794 Base-Backbone interact. energy: 0.046 local terms energy: -128.693288 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 4.304 (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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -393.837919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.837919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.747981 (E_RNA) where: Base-Base interactions energy: -300.053 where: short stacking energy: -97.079 Base-Backbone interact. energy: -0.445 local terms energy: -98.250415 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 4.910 (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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -613.106754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.106754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.272559 (E_RNA) where: Base-Base interactions energy: -445.641 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.042 local terms energy: -167.589762 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -605.067767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.067767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.248949 (E_RNA) where: Base-Base interactions energy: -439.546 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.001 local terms energy: -165.701936 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -52.956 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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -591.410477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.410477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.674314 (E_RNA) where: Base-Base interactions energy: -436.687 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.593 local terms energy: -155.384319 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -566.339222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.462105 (E_RNA) where: Base-Base interactions energy: -419.854 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.535 local terms energy: -146.073100 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -46.345 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: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -566.010731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.010731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.672776 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.002 local terms energy: -149.086310 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -515.333287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.333287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.003648 (E_RNA) where: Base-Base interactions energy: -385.331 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.282 local terms energy: -132.390816 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -526.507981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.507981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.828887 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -150.433 Base-Backbone interact. energy: 0.238 local terms energy: -135.539842 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -489.113719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.113719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.061203 (E_RNA) where: Base-Base interactions energy: -357.747 where: short stacking energy: -126.491 Base-Backbone interact. energy: -0.205 local terms energy: -132.109344 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -510.875232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.875232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.688186 (E_RNA) where: Base-Base interactions energy: -369.387 where: short stacking energy: -140.468 Base-Backbone interact. energy: -0.003 local terms energy: -142.297422 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -455.384573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.384573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.771772 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -124.635 Base-Backbone interact. energy: -0.279 local terms energy: -119.248263 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -33.461 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -610.242595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.242595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.466856 (E_RNA) where: Base-Base interactions energy: -443.010 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.002 local terms energy: -167.454727 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.608 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -608.832047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.832047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.940601 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.001 local terms energy: -168.639754 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.324 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -587.931956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.931956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220712 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.298 local terms energy: -155.299079 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -577.844019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.844019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932503 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -157.963 Base-Backbone interact. energy: 1.815 local terms energy: -159.375076 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -538.359239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.359239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.583234 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -147.431 Base-Backbone interact. energy: 0.903 local terms energy: -141.271513 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -41.867 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: 70 Temperature: 1.150000 Total energy: -559.734301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.734301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.951789 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.001 local terms energy: -142.136160 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -523.118963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.118963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.407830 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -146.090 Base-Backbone interact. energy: 2.905 local terms energy: -139.386346 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -37.979 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: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -486.688354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.688354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.222686 (E_RNA) where: Base-Base interactions energy: -370.810 where: short stacking energy: -142.800 Base-Backbone interact. energy: 0.850 local terms energy: -118.263006 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -512.865485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.865485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.536070 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.600 local terms energy: -120.573217 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -482.546482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.546482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.011775 (E_RNA) where: Base-Base interactions energy: -359.819 where: short stacking energy: -130.979 Base-Backbone interact. energy: 0.462 local terms energy: -124.654152 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -609.471959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.471959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.539797 (E_RNA) where: Base-Base interactions energy: -445.749 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.002 local terms energy: -163.788532 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -51.012 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -604.872732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.872732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.243534 (E_RNA) where: Base-Base interactions energy: -439.052 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.003 local terms energy: -167.414497 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -600.653306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.653306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.441475 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.051 local terms energy: -163.910031 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -544.505834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.505834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.070022 (E_RNA) where: Base-Base interactions energy: -399.469 where: short stacking energy: -148.218 Base-Backbone interact. energy: 1.495 local terms energy: -147.096790 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -564.690727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.848157 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.236 local terms energy: -139.913228 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -566.843784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434794 (E_RNA) where: Base-Base interactions energy: -422.035 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.030 local terms energy: -145.369423 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -516.611066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.611066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.289527 (E_RNA) where: Base-Base interactions energy: -389.136 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.220 local terms energy: -127.932991 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -503.633404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.633404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.592445 (E_RNA) where: Base-Base interactions energy: -377.622 where: short stacking energy: -139.342 Base-Backbone interact. energy: 2.162 local terms energy: -129.132383 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -42.193 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: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -506.276260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.276260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.541060 (E_RNA) where: Base-Base interactions energy: -367.896 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.713 local terms energy: -139.931703 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 2.265 (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: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -488.408135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.408135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.928812 (E_RNA) where: Base-Base interactions energy: -367.460 where: short stacking energy: -136.776 Base-Backbone interact. energy: 0.927 local terms energy: -125.395413 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -41.086 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: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -610.306083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.306083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.502096 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.002 local terms energy: -165.997244 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -51.275 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -596.119379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.119379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.598632 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.001 local terms energy: -157.652276 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -600.991354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.991354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.129809 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.001 local terms energy: -169.685234 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.549 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: 72 Temperature: 1.050000 Total energy: -549.884594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.884594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910707 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -153.991 Base-Backbone interact. energy: 0.765 local terms energy: -147.289527 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -583.919963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.919963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.264761 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.002 local terms energy: -154.509422 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -561.631800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.631800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844241 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.552 local terms energy: -136.306667 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -530.320238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.320238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.662071 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -138.619 Base-Backbone interact. energy: 2.041 local terms energy: -144.188246 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -488.488401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.488401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.962980 (E_RNA) where: Base-Base interactions energy: -361.465 where: short stacking energy: -127.453 Base-Backbone interact. energy: -0.061 local terms energy: -128.436725 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -37.545 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: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -492.571572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.571572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.496250 (E_RNA) where: Base-Base interactions energy: -359.921 where: short stacking energy: -131.636 Base-Backbone interact. energy: 0.869 local terms energy: -135.443936 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -476.370279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.370279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.134886 (E_RNA) where: Base-Base interactions energy: -363.979 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.280 local terms energy: -113.876380 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -39.416 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -603.095946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.095946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301837 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.043 local terms energy: -166.770737 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -595.029613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.145449 (E_RNA) where: Base-Base interactions energy: -438.857 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.001 local terms energy: -156.287721 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.125 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -588.678273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.678273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044054 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.003 local terms energy: -162.988572 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.898 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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -588.039384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.039384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276055 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.311 local terms energy: -144.418700 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -552.670034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.670034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.808564 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.502 local terms energy: -144.803647 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -565.257995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.257995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.638058 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.417 local terms energy: -153.906417 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -44.846 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: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -506.535954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.535954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.132275 (E_RNA) where: Base-Base interactions energy: -386.154 where: short stacking energy: -136.488 Base-Backbone interact. energy: 5.220 local terms energy: -126.198724 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -510.661447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.661447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.906139 (E_RNA) where: Base-Base interactions energy: -376.947 where: short stacking energy: -144.721 Base-Backbone interact. energy: 0.751 local terms energy: -135.710686 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -484.014108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.014108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.995754 (E_RNA) where: Base-Base interactions energy: -370.664 where: short stacking energy: -142.923 Base-Backbone interact. energy: 3.886 local terms energy: -118.217041 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -478.794473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.794473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.603347 (E_RNA) where: Base-Base interactions energy: -356.832 where: short stacking energy: -136.124 Base-Backbone interact. energy: 0.739 local terms energy: -128.509855 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -603.553870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.553870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.618973 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.001 local terms energy: -155.649504 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -48.185 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -603.851612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.987456 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.004 local terms energy: -163.630109 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -596.013563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.013563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.250183 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.001 local terms energy: -159.522404 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -583.401178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.401178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642068 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -165.103 Base-Backbone interact. energy: 0.992 local terms energy: -149.254190 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -571.398656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.398656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.629008 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.282 local terms energy: -146.110924 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -529.602950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.602950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.181708 (E_RNA) where: Base-Base interactions energy: -385.545 where: short stacking energy: -144.973 Base-Backbone interact. energy: 4.295 local terms energy: -148.932460 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -518.051781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.374371 (E_RNA) where: Base-Base interactions energy: -381.935 where: short stacking energy: -135.371 Base-Backbone interact. energy: -0.218 local terms energy: -136.221341 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -34.951 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: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -489.720793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.720793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.120487 (E_RNA) where: Base-Base interactions energy: -356.608 where: short stacking energy: -132.844 Base-Backbone interact. energy: 6.205 local terms energy: -141.718078 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -35.996 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: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -480.435551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.435551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.557623 (E_RNA) where: Base-Base interactions energy: -362.109 where: short stacking energy: -131.675 Base-Backbone interact. energy: 0.570 local terms energy: -125.018941 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -478.867828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.867828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.506215 (E_RNA) where: Base-Base interactions energy: -365.000 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.153 local terms energy: -116.352789 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -606.565334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.565334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.697015 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.046 local terms energy: -164.840616 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -609.607772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.607772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.715607 (E_RNA) where: Base-Base interactions energy: -444.980 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.003 local terms energy: -164.732060 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.009 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -597.463580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.463580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759574 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.000 local terms energy: -161.939343 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -582.674074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.674074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.955158 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.006 local terms energy: -159.217435 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -559.728319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.728319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.816663 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.457 local terms energy: -151.219240 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -43.942 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: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -527.251807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.251807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.603318 (E_RNA) where: Base-Base interactions energy: -382.659 where: short stacking energy: -149.156 Base-Backbone interact. energy: 2.502 local terms energy: -147.445935 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -519.239956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.239956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.689369 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.500 local terms energy: -127.658277 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -493.323106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.323106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.923677 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.921 local terms energy: -129.781201 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -494.370747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.370747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.804189 (E_RNA) where: Base-Base interactions energy: -369.017 where: short stacking energy: -136.678 Base-Backbone interact. energy: 0.635 local terms energy: -128.422508 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -473.320198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.320198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.705238 (E_RNA) where: Base-Base interactions energy: -362.192 where: short stacking energy: -126.838 Base-Backbone interact. energy: 0.527 local terms energy: -114.040021 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -612.101602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.101602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.183761 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.001 local terms energy: -171.689943 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -52.514 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: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -606.562246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.562246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849194 (E_RNA) where: Base-Base interactions energy: -442.886 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.003 local terms energy: -164.599671 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.287 (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: 76 Temperature: 1.000000 Total energy: -588.228957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419201 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.012 local terms energy: -151.963567 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.576 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -587.009421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.463004 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.122 local terms energy: -155.374173 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -51.357 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -568.767718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.922444 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.626 local terms energy: -149.161647 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -45.767 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -536.449662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.449662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.818134 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -151.323 Base-Backbone interact. energy: 3.942 local terms energy: -134.179833 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -501.953304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.953304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.847093 (E_RNA) where: Base-Base interactions energy: -377.179 where: short stacking energy: -139.324 Base-Backbone interact. energy: 0.856 local terms energy: -126.524227 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -40.433 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: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -510.731515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.731515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.199619 (E_RNA) where: Base-Base interactions energy: -377.697 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.595 local terms energy: -132.907739 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -38.650 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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -475.656017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.656017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.600836 (E_RNA) where: Base-Base interactions energy: -355.246 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.207 local terms energy: -123.148389 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -477.948890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.948890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.720010 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -137.989 Base-Backbone interact. energy: -1.452 local terms energy: -106.353612 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -34.618 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -608.710444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.710444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.941826 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.002 local terms energy: -167.209422 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -52.435 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -603.373775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.373775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471133 (E_RNA) where: Base-Base interactions energy: -443.375 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.019 local terms energy: -160.076565 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.623 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -598.433899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.433899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684155 (E_RNA) where: Base-Base interactions energy: -440.103 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.001 local terms energy: -159.153428 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -570.383886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.383886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678505 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.396 local terms energy: -153.159706 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -579.058059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.058059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.234235 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.006 local terms energy: -146.345663 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -532.385809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.385809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.912614 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -142.936 Base-Backbone interact. energy: 0.021 local terms energy: -144.960319 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -517.781065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.781065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.129521 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -135.316 Base-Backbone interact. energy: 3.349 local terms energy: -139.674844 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -40.757 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -502.117052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.117052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.795444 (E_RNA) where: Base-Base interactions energy: -380.604 where: short stacking energy: -135.376 Base-Backbone interact. energy: 1.026 local terms energy: -123.217629 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -41.780 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: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -488.484109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.268609 (E_RNA) where: Base-Base interactions energy: -371.609 where: short stacking energy: -135.500 Base-Backbone interact. energy: -0.354 local terms energy: -117.305505 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -38.548 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: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -476.788106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.788106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.941838 (E_RNA) where: Base-Base interactions energy: -359.838 where: short stacking energy: -138.598 Base-Backbone interact. energy: 0.891 local terms energy: -120.994683 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -35.780 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: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -605.299530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.299530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456506 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.004 local terms energy: -168.102777 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.459 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: 78 Temperature: 0.950000 Total energy: -605.724156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.724156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.772283 (E_RNA) where: Base-Base interactions energy: -448.812 where: short stacking energy: -174.340 Base-Backbone interact. energy: -0.002 local terms energy: -156.958396 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -593.501721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.501721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.649582 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.004 local terms energy: -161.060700 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -571.149867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708450 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.264 local terms energy: -152.423860 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -576.883596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.883596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.179578 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.002 local terms energy: -156.138627 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -519.348967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.348967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.228289 (E_RNA) where: Base-Base interactions energy: -388.846 where: short stacking energy: -145.893 Base-Backbone interact. energy: 1.478 local terms energy: -132.860164 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -39.821 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -524.855254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.855254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.380940 (E_RNA) where: Base-Base interactions energy: -391.581 where: short stacking energy: -137.945 Base-Backbone interact. energy: 2.989 local terms energy: -136.789174 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.255 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: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -504.822320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.822320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.232733 (E_RNA) where: Base-Base interactions energy: -370.674 where: short stacking energy: -137.350 Base-Backbone interact. energy: 1.841 local terms energy: -136.399549 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -483.621972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.621972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.832693 (E_RNA) where: Base-Base interactions energy: -357.062 where: short stacking energy: -128.348 Base-Backbone interact. energy: -0.458 local terms energy: -129.313204 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -476.570625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.570625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.668885 (E_RNA) where: Base-Base interactions energy: -354.771 where: short stacking energy: -129.996 Base-Backbone interact. energy: 0.364 local terms energy: -127.262225 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -613.074714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.074714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.428068 (E_RNA) where: Base-Base interactions energy: -442.941 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.001 local terms energy: -170.485843 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.819 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: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -601.367143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485866 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.001 local terms energy: -158.789787 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -603.752211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.752211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932111 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.000 local terms energy: -160.470407 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -594.273986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561494 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.000 local terms energy: -160.098052 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -558.657890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.657890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.005180 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.494 local terms energy: -149.381374 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -527.129543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.129543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.833373 (E_RNA) where: Base-Base interactions energy: -388.291 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.109 local terms energy: -139.433302 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -515.518638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.518638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.891001 (E_RNA) where: Base-Base interactions energy: -381.732 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.971 local terms energy: -133.187981 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -514.195174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.195174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.208282 (E_RNA) where: Base-Base interactions energy: -367.737 where: short stacking energy: -139.982 Base-Backbone interact. energy: 1.325 local terms energy: -148.796244 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -37.222 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: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -491.024913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.024913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.774481 (E_RNA) where: Base-Base interactions energy: -362.085 where: short stacking energy: -133.826 Base-Backbone interact. energy: -0.063 local terms energy: -130.626071 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -39.568 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: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -490.823264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.823264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.011595 (E_RNA) where: Base-Base interactions energy: -362.635 where: short stacking energy: -125.782 Base-Backbone interact. energy: -0.058 local terms energy: -129.318563 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -616.959742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.959742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.296726 (E_RNA) where: Base-Base interactions energy: -449.037 where: short stacking energy: -174.649 Base-Backbone interact. energy: -0.202 local terms energy: -168.269913 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -605.134512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.134512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396115 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.004 local terms energy: -167.080234 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -599.435258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.435258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.593874 (E_RNA) where: Base-Base interactions energy: -442.938 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.211 local terms energy: -156.445091 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -588.703445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.842417 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.002 local terms energy: -152.148978 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -567.212160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.212160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511602 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.109 local terms energy: -155.154236 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -45.839 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: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -531.247275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.247275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.560870 (E_RNA) where: Base-Base interactions energy: -379.892 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.216 local terms energy: -151.452708 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -523.823767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.823767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.511274 (E_RNA) where: Base-Base interactions energy: -383.737 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.650 local terms energy: -140.123797 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -515.101036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.101036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634943 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -146.142 Base-Backbone interact. energy: 2.237 local terms energy: -135.419749 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -495.288843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.288843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.027706 (E_RNA) where: Base-Base interactions energy: -358.085 where: short stacking energy: -138.711 Base-Backbone interact. energy: 1.017 local terms energy: -141.959086 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 3.739 (S_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: 80 Temperature: 1.350000 Total energy: -499.087680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.087680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.198417 (E_RNA) where: Base-Base interactions energy: -375.782 where: short stacking energy: -137.523 Base-Backbone interact. energy: 3.104 local terms energy: -127.521120 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -604.645372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.645372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.123325 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.000 local terms energy: -169.529582 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -610.661123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.661123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.820976 (E_RNA) where: Base-Base interactions energy: -448.001 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.003 local terms energy: -162.816819 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -48.171 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -590.969043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.969043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.183651 (E_RNA) where: Base-Base interactions energy: -436.188 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.238 local terms energy: -154.757540 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -582.832552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975520 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.042 local terms energy: -155.112212 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.623 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: 81 Temperature: 1.100000 Total energy: -570.245155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.245155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348049 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.649 local terms energy: -153.510852 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -43.162 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: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -538.140295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.140295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.382143 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.202 local terms energy: -132.167198 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -41.053 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: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -513.058012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.058012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039367 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -142.373 Base-Backbone interact. energy: -0.682 local terms energy: -137.962549 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -513.442861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.442861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.824355 (E_RNA) where: Base-Base interactions energy: -377.650 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.002 local terms energy: -137.171909 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -487.365366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.365366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.008747 (E_RNA) where: Base-Base interactions energy: -367.980 where: short stacking energy: -140.311 Base-Backbone interact. energy: 2.560 local terms energy: -123.589368 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -489.559378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.559378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.951401 (E_RNA) where: Base-Base interactions energy: -367.493 where: short stacking energy: -130.293 Base-Backbone interact. energy: 0.036 local terms energy: -123.495199 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -34.697 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: 82 Temperature: 0.900000 Total energy: -611.167967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.167967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.404839 (E_RNA) where: Base-Base interactions energy: -445.219 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.002 local terms energy: -166.183551 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -605.051668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.292455 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.003 local terms energy: -163.878940 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -52.311 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -590.300280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.300280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.512093 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.002 local terms energy: -161.936388 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -584.025809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.209958 (E_RNA) where: Base-Base interactions energy: -432.827 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.002 local terms energy: -151.381135 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -565.310349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.310349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487782 (E_RNA) where: Base-Base interactions energy: -411.290 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.585 local terms energy: -155.291087 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -540.975343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.975343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.725768 (E_RNA) where: Base-Base interactions energy: -389.930 where: short stacking energy: -150.392 Base-Backbone interact. energy: 0.146 local terms energy: -151.941889 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -44.044 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -528.376512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.376512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.217173 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -141.029 Base-Backbone interact. energy: 2.384 local terms energy: -135.484313 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -498.655474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.655474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.256422 (E_RNA) where: Base-Base interactions energy: -365.374 where: short stacking energy: -140.752 Base-Backbone interact. energy: 0.599 local terms energy: -135.482245 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -495.118473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.118473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.381762 (E_RNA) where: Base-Base interactions energy: -370.091 where: short stacking energy: -134.119 Base-Backbone interact. energy: -1.119 local terms energy: -126.171504 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -482.120241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.120241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.937550 (E_RNA) where: Base-Base interactions energy: -361.274 where: short stacking energy: -137.248 Base-Backbone interact. energy: -1.671 local terms energy: -124.992299 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -607.601805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.601805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.635736 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.003 local terms energy: -167.969193 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.034 (S_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: 83 Temperature: 0.950000 Total energy: -594.022186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.022186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218223 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.005 local terms energy: -164.546043 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -604.922636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.922636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.093541 (E_RNA) where: Base-Base interactions energy: -446.027 where: short stacking energy: -171.411 Base-Backbone interact. energy: 0.554 local terms energy: -159.620575 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -50.536 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: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -568.453992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.453992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610061 (E_RNA) where: Base-Base interactions energy: -429.815 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.725 local terms energy: -138.727892 where: bonds (distance) C4'-P energy: -8.406 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -586.492098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.596842 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.001 local terms energy: -149.326023 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -51.136 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -527.368083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.368083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.312475 (E_RNA) where: Base-Base interactions energy: -387.490 where: short stacking energy: -149.428 Base-Backbone interact. energy: -1.201 local terms energy: -139.621838 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -525.231583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.231583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.002197 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -148.452 Base-Backbone interact. energy: 4.467 local terms energy: -136.184953 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -40.630 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: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -509.752499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.752499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.928390 (E_RNA) where: Base-Base interactions energy: -374.743 where: short stacking energy: -134.657 Base-Backbone interact. energy: 1.014 local terms energy: -137.199345 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -492.479745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.532011 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -134.172 Base-Backbone interact. energy: 0.679 local terms energy: -129.624526 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -36.680 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -496.481147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.481147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.222010 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -138.882 Base-Backbone interact. energy: 0.932 local terms energy: -125.753437 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -602.326922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.326922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.528038 (E_RNA) where: Base-Base interactions energy: -446.659 where: short stacking energy: -173.925 Base-Backbone interact. energy: -0.001 local terms energy: -155.868068 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -51.780 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: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -593.080011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.080011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.114884 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.009 local terms energy: -154.557032 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -583.386322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857548 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.444 local terms energy: -149.152287 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -602.441311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700652 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.001 local terms energy: -165.297527 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -50.280 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: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -583.903505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.903505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.085497 (E_RNA) where: Base-Base interactions energy: -439.778 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.001 local terms energy: -144.306089 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -51.227 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -542.000406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.000406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.895359 (E_RNA) where: Base-Base interactions energy: -402.625 where: short stacking energy: -149.419 Base-Backbone interact. energy: 3.900 local terms energy: -144.170399 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -514.122188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.122188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.118192 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -141.337 Base-Backbone interact. energy: 1.048 local terms energy: -135.583496 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -539.617648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.617648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.466781 (E_RNA) where: Base-Base interactions energy: -405.404 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.009 local terms energy: -135.053393 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -42.104 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -519.179941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.179941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.780664 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -144.679 Base-Backbone interact. energy: 1.029 local terms energy: -130.657088 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -476.049695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.049695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.801518 (E_RNA) where: Base-Base interactions energy: -351.882 where: short stacking energy: -134.714 Base-Backbone interact. energy: -0.096 local terms energy: -125.823001 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -36.764 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: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -610.517159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.517159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.749178 (E_RNA) where: Base-Base interactions energy: -443.115 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.007 local terms energy: -167.627205 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -52.055 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -577.931422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.931422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261308 (E_RNA) where: Base-Base interactions energy: -419.053 where: short stacking energy: -160.903 Base-Backbone interact. energy: -1.366 local terms energy: -157.842954 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -583.688955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.580227 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.003 local terms energy: -165.460955 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -49.480 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -589.094784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.094784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.544466 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.336 local terms energy: -151.056640 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -53.306 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -579.762047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.762047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848185 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.004 local terms energy: -155.433512 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -47.564 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: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -538.066718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.066718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.400243 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -145.948 Base-Backbone interact. energy: -1.269 local terms energy: -135.382108 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -38.734 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: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -517.645345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.645345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187994 (E_RNA) where: Base-Base interactions energy: -376.295 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.290 local terms energy: -142.603291 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -532.192266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.192266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.998550 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.325 local terms energy: -131.526726 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -507.190857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.190857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.665492 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -146.663 Base-Backbone interact. energy: 1.479 local terms energy: -111.185168 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -36.599 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: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -478.934663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.934663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.703369 (E_RNA) where: Base-Base interactions energy: -361.815 where: short stacking energy: -131.795 Base-Backbone interact. energy: -0.140 local terms energy: -119.748257 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -589.650129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.650129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923346 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.448 local terms energy: -161.200209 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -612.615231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.615231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.748596 (E_RNA) where: Base-Base interactions energy: -445.477 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.001 local terms energy: -167.270917 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -598.998551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.243291 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.005 local terms energy: -161.901404 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.595 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -576.606417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912853 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.004 local terms energy: -144.952967 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -584.170425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.649297 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.005 local terms energy: -147.977145 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -534.568689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.568689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.174688 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -138.865 Base-Backbone interact. energy: 3.307 local terms energy: -148.536424 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -39.494 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -534.384630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.384630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.649152 (E_RNA) where: Base-Base interactions energy: -390.816 where: short stacking energy: -144.859 Base-Backbone interact. energy: 0.678 local terms energy: -144.511343 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -37.754 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: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -524.335344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.335344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.867208 (E_RNA) where: Base-Base interactions energy: -384.714 where: short stacking energy: -146.610 Base-Backbone interact. energy: 0.104 local terms energy: -140.257185 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -42.511 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -482.586121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.586121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628704 (E_RNA) where: Base-Base interactions energy: -353.124 where: short stacking energy: -134.018 Base-Backbone interact. energy: -0.715 local terms energy: -129.789587 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -36.960 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -489.571690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.571690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.264603 (E_RNA) where: Base-Base interactions energy: -360.958 where: short stacking energy: -133.931 Base-Backbone interact. energy: 1.855 local terms energy: -135.161183 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -599.208573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.208573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.461575 (E_RNA) where: Base-Base interactions energy: -431.630 where: short stacking energy: -163.216 Base-Backbone interact. energy: -1.063 local terms energy: -166.768235 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -607.063338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.063338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.119285 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.001 local terms energy: -165.155669 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -51.247 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: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -604.207216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.207216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.326906 (E_RNA) where: Base-Base interactions energy: -447.344 where: short stacking energy: -176.091 Base-Backbone interact. energy: -0.005 local terms energy: -156.978114 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -50.022 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -589.814760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.814760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.375901 (E_RNA) where: Base-Base interactions energy: -435.088 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.001 local terms energy: -155.303191 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -569.314437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.314437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.745555 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.408 local terms energy: -147.465035 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -48.047 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: 87 Temperature: 1.150000 Total energy: -541.484034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.484034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.058321 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.269 local terms energy: -143.388091 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -522.787596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.787596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.990507 (E_RNA) where: Base-Base interactions energy: -398.553 where: short stacking energy: -154.935 Base-Backbone interact. energy: 1.561 local terms energy: -126.998647 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -527.745447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.745447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.406275 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.056 local terms energy: -137.331909 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -488.412026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.412026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567416 (E_RNA) where: Base-Base interactions energy: -367.912 where: short stacking energy: -137.532 Base-Backbone interact. energy: 2.416 local terms energy: -124.070714 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -484.064618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.064618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.803011 (E_RNA) where: Base-Base interactions energy: -363.267 where: short stacking energy: -132.555 Base-Backbone interact. energy: 5.492 local terms energy: -134.027738 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -613.003238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.003238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.436721 (E_RNA) where: Base-Base interactions energy: -447.735 where: short stacking energy: -176.090 Base-Backbone interact. energy: -0.001 local terms energy: -165.700466 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -590.407295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.407295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902865 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.347 local terms energy: -157.130811 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -44.661 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: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -592.725108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.725108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179512 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.052 local terms energy: -159.279687 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -581.317941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.317941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.886684 (E_RNA) where: Base-Base interactions energy: -428.653 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.255 local terms energy: -152.978485 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.525 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -561.551386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.551386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943563 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -157.904 Base-Backbone interact. energy: 0.792 local terms energy: -139.416650 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -583.595202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892948 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.002 local terms energy: -148.978132 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -51.537 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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -524.930121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.930121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.787332 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -138.131 Base-Backbone interact. energy: -0.198 local terms energy: -153.087578 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -42.947 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -485.739450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.739450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.717513 (E_RNA) where: Base-Base interactions energy: -369.946 where: short stacking energy: -136.726 Base-Backbone interact. energy: 2.778 local terms energy: -119.549698 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -35.173 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: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -490.166138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.166138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542551 (E_RNA) where: Base-Base interactions energy: -367.970 where: short stacking energy: -132.458 Base-Backbone interact. energy: 0.133 local terms energy: -122.705309 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -480.811505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.811505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.994588 (E_RNA) where: Base-Base interactions energy: -370.183 where: short stacking energy: -134.734 Base-Backbone interact. energy: 0.163 local terms energy: -113.975244 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -613.926523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.926523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.033484 (E_RNA) where: Base-Base interactions energy: -444.328 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.017 local terms energy: -169.688929 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -605.238428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.238428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.538222 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.006 local terms energy: -165.228326 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -578.087317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.343048 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.293 local terms energy: -151.131388 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -591.908049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.908049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.038046 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.000 local terms energy: -160.909017 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -559.658896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.658896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243825 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.490 local terms energy: -142.528014 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -42.840 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -531.256267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.256267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283097 (E_RNA) where: Base-Base interactions energy: -389.070 where: short stacking energy: -142.379 Base-Backbone interact. energy: 0.212 local terms energy: -143.425777 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -566.318650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.318650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.577535 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.046 local terms energy: -146.361378 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.682 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: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -502.676773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.676773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.982603 (E_RNA) where: Base-Base interactions energy: -375.168 where: short stacking energy: -141.065 Base-Backbone interact. energy: 2.713 local terms energy: -130.527639 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -36.907 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -506.261693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.261693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.329420 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -136.504 Base-Backbone interact. energy: -1.078 local terms energy: -130.833642 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 4.068 (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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -481.066936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.066936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.672855 (E_RNA) where: Base-Base interactions energy: -370.045 where: short stacking energy: -130.664 Base-Backbone interact. energy: 2.257 local terms energy: -114.884809 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.565689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.565689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.688012 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.006 local terms energy: -166.619878 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -601.008309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.008309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.261823 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.001 local terms energy: -160.430098 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -597.206367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.206367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.328525 (E_RNA) where: Base-Base interactions energy: -438.950 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.002 local terms energy: -158.376745 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -575.481292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765161 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.969 local terms energy: -152.291411 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -44.093 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -561.625708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.625708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.814326 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.244 local terms energy: -146.043682 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -43.920 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -533.571333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.571333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.320216 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -142.976 Base-Backbone interact. energy: 1.686 local terms energy: -146.863149 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -575.515847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.515847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.633266 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.000 local terms energy: -151.823596 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -46.698 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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -527.154505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.154505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.783251 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -150.164 Base-Backbone interact. energy: -1.072 local terms energy: -128.246495 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -38.103 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -498.899601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.899601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.757178 (E_RNA) where: Base-Base interactions energy: -360.274 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.725 local terms energy: -138.758698 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -487.489773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.489773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.977859 (E_RNA) where: Base-Base interactions energy: -366.078 where: short stacking energy: -136.232 Base-Backbone interact. energy: -0.304 local terms energy: -124.594995 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -607.951273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.951273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.101742 (E_RNA) where: Base-Base interactions energy: -440.554 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.000 local terms energy: -167.547465 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -604.843097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.326071 (E_RNA) where: Base-Base interactions energy: -444.093 where: short stacking energy: -174.425 Base-Backbone interact. energy: -0.001 local terms energy: -161.232550 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.219 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -596.200053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.200053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.310002 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.528 local terms energy: -157.306581 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -569.366402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.366402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.669316 (E_RNA) where: Base-Base interactions energy: -418.580 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.035 local terms energy: -151.054141 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -571.493521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.493521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876087 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.770 local terms energy: -154.497151 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -572.766590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.096235 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.002 local terms energy: -154.044133 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -524.842855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.842855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.305968 (E_RNA) where: Base-Base interactions energy: -388.076 where: short stacking energy: -146.453 Base-Backbone interact. energy: 0.703 local terms energy: -137.932895 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -39.265 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -523.553609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.553609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.909913 (E_RNA) where: Base-Base interactions energy: -386.420 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.800 local terms energy: -136.689906 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -38.548 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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -507.570947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.570947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.374892 (E_RNA) where: Base-Base interactions energy: -375.913 where: short stacking energy: -136.000 Base-Backbone interact. energy: -0.446 local terms energy: -132.016521 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -486.699412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.699412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.054671 (E_RNA) where: Base-Base interactions energy: -362.979 where: short stacking energy: -134.622 Base-Backbone interact. energy: 2.990 local terms energy: -131.066242 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -605.212659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.212659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.627890 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.004 local terms energy: -166.832344 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.583 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -606.246405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.246405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.444508 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.122 local terms energy: -168.257520 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -52.458 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -590.580590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.580590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.782470 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.043 local terms energy: -157.705338 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -48.616 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -565.468919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.468919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.575005 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.999 local terms energy: -144.030735 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -44.161 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -580.034289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298230 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.002 local terms energy: -146.353731 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -568.084434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.084434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230674 (E_RNA) where: Base-Base interactions energy: -409.929 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.884 local terms energy: -157.417505 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -45.469 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -534.257646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.257646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.408361 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -142.890 Base-Backbone interact. energy: -0.794 local terms energy: -130.457558 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -37.523 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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -502.017322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.017322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.826685 (E_RNA) where: Base-Base interactions energy: -363.431 where: short stacking energy: -131.479 Base-Backbone interact. energy: 0.340 local terms energy: -139.735775 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -514.183866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.183866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.474862 (E_RNA) where: Base-Base interactions energy: -375.947 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.335 local terms energy: -140.192197 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 2.291 (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: 92 Temperature: 1.350000 Total energy: -496.563672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.563672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.492000 (E_RNA) where: Base-Base interactions energy: -373.734 where: short stacking energy: -134.642 Base-Backbone interact. energy: 0.069 local terms energy: -123.827303 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -37.093 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: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -606.740701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.740701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.931124 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.009 local terms energy: -165.787075 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -604.482562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.482562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.613962 (E_RNA) where: Base-Base interactions energy: -442.511 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.009 local terms energy: -162.094796 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -609.412476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.412476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.743487 (E_RNA) where: Base-Base interactions energy: -444.741 where: short stacking energy: -177.063 Base-Backbone interact. energy: -0.041 local terms energy: -164.961716 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -582.869735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.869735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.152860 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.159 local terms energy: -158.060727 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -555.350200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.564141 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.027 local terms energy: -139.498949 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -42.897 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: 93 Temperature: 1.150000 Total energy: -568.850709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.068598 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.907 local terms energy: -148.159495 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -45.440 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: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -524.988699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.988699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626666 (E_RNA) where: Base-Base interactions energy: -387.808 where: short stacking energy: -146.994 Base-Backbone interact. energy: -0.602 local terms energy: -137.216284 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -39.540 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -497.864759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.864759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.468310 (E_RNA) where: Base-Base interactions energy: -378.187 where: short stacking energy: -139.015 Base-Backbone interact. energy: -0.622 local terms energy: -119.659749 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -34.151 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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -485.831208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.831208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.692604 (E_RNA) where: Base-Base interactions energy: -372.078 where: short stacking energy: -139.356 Base-Backbone interact. energy: 0.135 local terms energy: -114.748898 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -34.025 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: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -498.224020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.224020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.725649 (E_RNA) where: Base-Base interactions energy: -365.595 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.583 local terms energy: -133.547351 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -38.226 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: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -607.568784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.632363 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.000 local terms energy: -165.191395 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.842521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.842521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076399 (E_RNA) where: Base-Base interactions energy: -431.968 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.001 local terms energy: -171.107341 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -599.024081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.024081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.155411 (E_RNA) where: Base-Base interactions energy: -446.284 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.001 local terms energy: -152.870407 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -582.229870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432743 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.002 local terms energy: -152.344307 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -46.528 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -561.212975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.212975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.590766 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -156.485 Base-Backbone interact. energy: 0.551 local terms energy: -148.644869 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -550.528968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.528968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.267639 (E_RNA) where: Base-Base interactions energy: -408.454 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.085 local terms energy: -142.729077 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -41.284 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: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -526.060081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.060081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.328482 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -139.216 Base-Backbone interact. energy: 3.512 local terms energy: -137.532892 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -507.620521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.620521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.482457 (E_RNA) where: Base-Base interactions energy: -379.319 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.314 local terms energy: -129.848930 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -485.810343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.810343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.293926 (E_RNA) where: Base-Base interactions energy: -361.248 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.717 local terms energy: -126.328586 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -41.367 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: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -489.367475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.367475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.097401 (E_RNA) where: Base-Base interactions energy: -366.119 where: short stacking energy: -134.677 Base-Backbone interact. energy: -0.156 local terms energy: -125.822640 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -614.737709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.737709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.826445 (E_RNA) where: Base-Base interactions energy: -450.715 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.004 local terms energy: -164.107775 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -597.372764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.523067 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.001 local terms energy: -157.725104 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -590.941106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.941106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.985945 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -163.304 Base-Backbone interact. energy: 0.062 local terms energy: -155.386300 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -576.748638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.108449 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.304 local terms energy: -153.473327 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -583.317367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.099056 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.355 local terms energy: -153.190161 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -48.988 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: 95 Temperature: 1.150000 Total energy: -543.050344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.050344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.684514 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.704 local terms energy: -137.745503 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -39.451 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -544.762678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.431347 (E_RNA) where: Base-Base interactions energy: -397.124 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.442 local terms energy: -147.865482 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -491.041003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.041003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.399875 (E_RNA) where: Base-Base interactions energy: -365.890 where: short stacking energy: -137.568 Base-Backbone interact. energy: 3.731 local terms energy: -130.241206 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -518.445195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.445195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.813699 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -149.908 Base-Backbone interact. energy: 4.012 local terms energy: -133.865306 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -39.717 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -485.343345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.343345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.018577 (E_RNA) where: Base-Base interactions energy: -362.752 where: short stacking energy: -135.565 Base-Backbone interact. energy: -0.743 local terms energy: -122.523702 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -38.964 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: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -607.019081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.019081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.223263 (E_RNA) where: Base-Base interactions energy: -451.250 where: short stacking energy: -176.379 Base-Backbone interact. energy: -0.002 local terms energy: -155.971201 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -49.833 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -599.332167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.332167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596713 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.003 local terms energy: -159.814210 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.905 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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -579.748837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.748837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.871018 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.173 local terms energy: -160.139116 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -584.250978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504284 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.154 local terms energy: -151.470700 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -583.867015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.867015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.143761 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.186 local terms energy: -146.984726 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -535.300868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.300868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.907326 (E_RNA) where: Base-Base interactions energy: -396.823 where: short stacking energy: -146.649 Base-Backbone interact. energy: -0.548 local terms energy: -138.536591 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -40.445 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: 96 Temperature: 1.200000 Total energy: -513.786960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.786960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.789597 (E_RNA) where: Base-Base interactions energy: -380.263 where: short stacking energy: -141.006 Base-Backbone interact. energy: 0.738 local terms energy: -136.264875 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -38.587 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: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -534.227627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.227627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.741960 (E_RNA) where: Base-Base interactions energy: -395.542 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.718 local terms energy: -138.923996 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -496.397421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.397421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.748815 (E_RNA) where: Base-Base interactions energy: -375.925 where: short stacking energy: -146.255 Base-Backbone interact. energy: 0.345 local terms energy: -121.169348 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -41.045 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: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -445.623916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.623916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355988 (E_RNA) where: Base-Base interactions energy: -332.860 where: short stacking energy: -116.410 Base-Backbone interact. energy: 3.071 local terms energy: -119.566703 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -606.120979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.120979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.463726 (E_RNA) where: Base-Base interactions energy: -445.792 where: short stacking energy: -172.836 Base-Backbone interact. energy: -0.001 local terms energy: -160.671279 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -597.704960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.704960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.853179 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.002 local terms energy: -157.550728 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -580.936922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.422276 (E_RNA) where: Base-Base interactions energy: -421.022 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.368 local terms energy: -160.032138 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -590.453493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.453493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.647029 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.010 local terms energy: -160.384719 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -583.005772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.005772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.287907 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.006 local terms energy: -152.571917 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -532.393458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.393458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.652701 (E_RNA) where: Base-Base interactions energy: -389.800 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.246 local terms energy: -144.606596 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -527.745276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.745276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.190596 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -140.413 Base-Backbone interact. energy: 1.989 local terms energy: -144.331860 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -39.894 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: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -544.206434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.206434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625660 (E_RNA) where: Base-Base interactions energy: -393.809 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.267 local terms energy: -151.771705 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -495.841212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.841212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.330989 (E_RNA) where: Base-Base interactions energy: -364.779 where: short stacking energy: -133.843 Base-Backbone interact. energy: 0.199 local terms energy: -134.750515 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -484.580130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.580130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.796624 (E_RNA) where: Base-Base interactions energy: -363.029 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.156 local terms energy: -125.611394 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -617.310948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.310948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.490203 (E_RNA) where: Base-Base interactions energy: -451.097 where: short stacking energy: -175.637 Base-Backbone interact. energy: -0.002 local terms energy: -166.391398 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -52.382 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -613.664876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.664876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.730910 (E_RNA) where: Base-Base interactions energy: -448.236 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.000 local terms energy: -165.494384 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -52.704 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -585.198738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306752 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.056 local terms energy: -160.576780 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -591.442923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.442923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.601533 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.005 local terms energy: -158.905369 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.782 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: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -590.691115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.931219 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.001 local terms energy: -158.585511 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.264 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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -536.868863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.868863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.255366 (E_RNA) where: Base-Base interactions energy: -396.494 where: short stacking energy: -149.545 Base-Backbone interact. energy: 0.147 local terms energy: -140.908267 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -37.993 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -563.350247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.350247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607565 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.060 local terms energy: -137.592567 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -505.031092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.031092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.767225 (E_RNA) where: Base-Base interactions energy: -375.889 where: short stacking energy: -135.023 Base-Backbone interact. energy: 1.014 local terms energy: -130.892458 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -39.519 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -514.113130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.113130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.050703 (E_RNA) where: Base-Base interactions energy: -377.975 where: short stacking energy: -137.780 Base-Backbone interact. energy: 1.785 local terms energy: -138.860107 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -40.489 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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -494.144972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.144972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.080555 (E_RNA) where: Base-Base interactions energy: -372.983 where: short stacking energy: -133.772 Base-Backbone interact. energy: 2.254 local terms energy: -126.351025 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -613.502860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.502860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.588660 (E_RNA) where: Base-Base interactions energy: -444.643 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.002 local terms energy: -168.943223 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.644 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -599.849282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.849282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.963048 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -174.204 Base-Backbone interact. energy: -0.000 local terms energy: -158.875799 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -588.260495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.260495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594374 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.208 local terms energy: -153.768281 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -45.331 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -598.532371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.532371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995394 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.575 local terms energy: -164.955002 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -592.491935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.491935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943531 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.043 local terms energy: -165.981750 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -557.911007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.460897 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.255 local terms energy: -146.726143 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -519.593691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.593691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.278503 (E_RNA) where: Base-Base interactions energy: -381.057 where: short stacking energy: -139.235 Base-Backbone interact. energy: 0.505 local terms energy: -139.726479 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -38.466 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -525.128924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.128924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.309656 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.730 local terms energy: -130.964638 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -491.047137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.047137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.527712 (E_RNA) where: Base-Base interactions energy: -363.240 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.052 local terms energy: -129.235548 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -476.412843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.412843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.182852 (E_RNA) where: Base-Base interactions energy: -360.651 where: short stacking energy: -132.890 Base-Backbone interact. energy: 1.994 local terms energy: -119.525843 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -609.694766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.694766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.763606 (E_RNA) where: Base-Base interactions energy: -453.137 where: short stacking energy: -177.495 Base-Backbone interact. energy: -0.001 local terms energy: -156.625191 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.857 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -602.324535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.324535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.346604 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.001 local terms energy: -163.747979 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.283 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: 100 Temperature: 1.000000 Total energy: -605.366898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.366898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.605194 (E_RNA) where: Base-Base interactions energy: -444.191 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.279 local terms energy: -161.134918 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -587.591612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.591612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722388 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.400 local terms energy: -166.716745 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -573.745589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905009 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -162.146 Base-Backbone interact. energy: 0.657 local terms energy: -142.767832 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.786 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: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -580.444446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790659 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.042 local terms energy: -150.129002 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.979 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: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -522.501445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.501445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.779317 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -139.623 Base-Backbone interact. energy: 0.915 local terms energy: -133.085811 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -40.110 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: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -518.389227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.389227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.085779 (E_RNA) where: Base-Base interactions energy: -391.369 where: short stacking energy: -146.034 Base-Backbone interact. energy: -0.085 local terms energy: -127.631639 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -35.454 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: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -480.121762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.121762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.391219 (E_RNA) where: Base-Base interactions energy: -373.157 where: short stacking energy: -130.997 Base-Backbone interact. energy: 2.627 local terms energy: -109.860936 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -34.606 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -488.664013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.664013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.611899 (E_RNA) where: Base-Base interactions energy: -372.214 where: short stacking energy: -135.872 Base-Backbone interact. energy: 1.898 local terms energy: -119.295724 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -36.990 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: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -605.052788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.052788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.323899 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.002 local terms energy: -158.853579 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -602.747469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.007078 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.001 local terms energy: -172.745390 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -594.400707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.400707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.548255 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -169.275 Base-Backbone interact. energy: 0.364 local terms energy: -161.014580 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.691 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -587.810567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.810567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.208401 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.162 local terms energy: -168.331905 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -569.247781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.247781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680578 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.319 local terms energy: -150.464719 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -44.483 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -580.371861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580170 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.001 local terms energy: -152.164716 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.653 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: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -522.376504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.376504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.802381 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -142.140 Base-Backbone interact. energy: -0.299 local terms energy: -137.189211 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -500.737325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.750978 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.306 local terms energy: -123.773693 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -491.974928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.974928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.757818 (E_RNA) where: Base-Base interactions energy: -368.818 where: short stacking energy: -132.897 Base-Backbone interact. energy: 2.095 local terms energy: -126.034816 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -487.840674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.840674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.919774 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -136.051 Base-Backbone interact. energy: 2.913 local terms energy: -121.641272 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -2.570 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -619.961142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.961142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.056689 (E_RNA) where: Base-Base interactions energy: -446.386 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.001 local terms energy: -173.670634 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -597.942221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.942221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.099722 (E_RNA) where: Base-Base interactions energy: -441.451 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.157 local terms energy: -156.492128 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.701 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -604.105132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.105132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282786 (E_RNA) where: Base-Base interactions energy: -439.342 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.294 local terms energy: -164.646294 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -597.785402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.785402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.816081 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.001 local terms energy: -166.214818 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.347 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -564.883296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.883296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.676506 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.371 local terms energy: -144.589917 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -574.456266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.456266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.485765 (E_RNA) where: Base-Base interactions energy: -437.352 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.012 local terms energy: -137.122497 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -534.873494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.873494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.554224 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -147.231 Base-Backbone interact. energy: -0.461 local terms energy: -138.274280 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -38.457 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: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -508.065516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.065516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.729457 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -143.288 Base-Backbone interact. energy: 0.282 local terms energy: -126.441317 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -497.910584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.910584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.559472 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -130.718 Base-Backbone interact. energy: -0.586 local terms energy: -134.550646 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -478.049175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.049175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.576770 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -124.229 Base-Backbone interact. energy: 0.376 local terms energy: -125.471770 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -612.399318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.399318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.596901 (E_RNA) where: Base-Base interactions energy: -446.104 where: short stacking energy: -170.768 Base-Backbone interact. energy: 0.905 local terms energy: -167.397865 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -607.188076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.188076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.519382 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -175.243 Base-Backbone interact. energy: -0.122 local terms energy: -167.814353 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -604.267572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.524021 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.001 local terms energy: -167.739283 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.211 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: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -593.041957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.041957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514863 (E_RNA) where: Base-Base interactions energy: -433.379 where: short stacking energy: -168.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.134449 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -47.709 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: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -568.870240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495434 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.346 local terms energy: -148.372353 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -537.066128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.066128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.458864 (E_RNA) where: Base-Base interactions energy: -402.847 where: short stacking energy: -146.117 Base-Backbone interact. energy: 0.888 local terms energy: -135.500476 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -36.320 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: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -577.042295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.042295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272705 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.006 local terms energy: -151.723542 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -525.282400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.282400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.580509 (E_RNA) where: Base-Base interactions energy: -396.527 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.673 local terms energy: -128.380362 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -41.038 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: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -505.105398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.105398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.401270 (E_RNA) where: Base-Base interactions energy: -386.439 where: short stacking energy: -138.699 Base-Backbone interact. energy: 0.525 local terms energy: -119.486618 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -39.838 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -474.782999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.782999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.803775 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -129.760 Base-Backbone interact. energy: 4.665 local terms energy: -119.891640 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -37.170 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: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -614.328652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.328652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.603920 (E_RNA) where: Base-Base interactions energy: -452.178 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.238 local terms energy: -162.187825 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -51.735 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -602.847858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.847858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307013 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.001 local terms energy: -165.507528 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -49.752 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -595.976996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.976996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284675 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.455 local terms energy: -159.499596 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -585.509910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.509910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.597834 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.002 local terms energy: -150.333693 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -572.252457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.252457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.346432 (E_RNA) where: Base-Base interactions energy: -423.903 where: short stacking energy: -159.172 Base-Backbone interact. energy: 0.345 local terms energy: -148.788549 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -43.859 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -534.167817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.167817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572827 (E_RNA) where: Base-Base interactions energy: -410.767 where: short stacking energy: -150.916 Base-Backbone interact. energy: 0.708 local terms energy: -124.513508 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -38.195 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -529.695356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.695356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.510918 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -145.348 Base-Backbone interact. energy: 1.610 local terms energy: -138.369017 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -41.798 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: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -563.461534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.461534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.978719 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.015 local terms energy: -144.043387 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -503.363119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.363119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.085605 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -147.463 Base-Backbone interact. energy: 3.274 local terms energy: -121.932954 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -41.698 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -489.040919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.040919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837469 (E_RNA) where: Base-Base interactions energy: -363.405 where: short stacking energy: -138.245 Base-Backbone interact. energy: 2.497 local terms energy: -135.952040 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -613.816963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.816963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.043659 (E_RNA) where: Base-Base interactions energy: -443.143 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.001 local terms energy: -170.899934 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -596.799892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.799892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.973126 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.004 local terms energy: -154.025160 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -597.694881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.769443 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.127 local terms energy: -160.168322 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.592 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: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -588.395152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.395152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.613889 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.212 local terms energy: -161.630535 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -563.697847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.697847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.170881 (E_RNA) where: Base-Base interactions energy: -414.656 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.813 local terms energy: -148.701741 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -527.079242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.079242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.573014 (E_RNA) where: Base-Base interactions energy: -388.511 where: short stacking energy: -147.504 Base-Backbone interact. energy: 1.235 local terms energy: -140.296308 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -512.320651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.320651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.153211 (E_RNA) where: Base-Base interactions energy: -372.097 where: short stacking energy: -142.471 Base-Backbone interact. energy: 0.330 local terms energy: -143.385850 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -40.436 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: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -568.942933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.942933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.270343 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.001 local terms energy: -150.433745 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.211 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: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -497.516106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.516106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.916568 (E_RNA) where: Base-Base interactions energy: -369.725 where: short stacking energy: -141.183 Base-Backbone interact. energy: 0.616 local terms energy: -129.806820 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -36.322 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -501.495951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.495951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.525590 (E_RNA) where: Base-Base interactions energy: -376.949 where: short stacking energy: -133.932 Base-Backbone interact. energy: -1.466 local terms energy: -124.110349 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -34.182 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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -610.125977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.125977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.403220 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -173.879 Base-Backbone interact. energy: -0.001 local terms energy: -170.876429 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -605.427165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.684543 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.042 local terms energy: -159.355556 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -595.236813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.236813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.267544 (E_RNA) where: Base-Base interactions energy: -437.572 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.002 local terms energy: -159.950984 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -593.836950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.836950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.092953 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.000 local terms energy: -157.290938 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -50.762 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -568.756351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.756351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.155526 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.359 local terms energy: -156.207835 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -537.071102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.071102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.465557 (E_RNA) where: Base-Base interactions energy: -394.752 where: short stacking energy: -142.825 Base-Backbone interact. energy: 4.584 local terms energy: -147.297678 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -570.084716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.417788 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.009 local terms energy: -152.053248 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.550 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -493.460641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.460641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.475121 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.752 local terms energy: -125.421875 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -499.720103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.720103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.503511 (E_RNA) where: Base-Base interactions energy: -367.187 where: short stacking energy: -141.169 Base-Backbone interact. energy: 2.922 local terms energy: -136.239109 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -486.602650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.602650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.573681 (E_RNA) where: Base-Base interactions energy: -363.091 where: short stacking energy: -141.342 Base-Backbone interact. energy: -0.114 local terms energy: -125.368903 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -39.348 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: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -613.244705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.244705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.525337 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.631 local terms energy: -173.228339 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -604.761454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.761454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.999432 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.000 local terms energy: -162.441372 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -597.016089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.016089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.313546 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.005 local terms energy: -162.597513 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -594.025879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.025879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454294 (E_RNA) where: Base-Base interactions energy: -438.363 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.001 local terms energy: -156.090555 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.595 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: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -572.140671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.663412 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -156.504 Base-Backbone interact. energy: -1.047 local terms energy: -156.845776 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -570.771127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537904 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.240 local terms energy: -145.879191 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.397 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: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -529.742717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.552679 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -144.212 Base-Backbone interact. energy: 0.112 local terms energy: -134.215170 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -41.225 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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -504.579119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.579119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460185 (E_RNA) where: Base-Base interactions energy: -384.154 where: short stacking energy: -145.130 Base-Backbone interact. energy: -1.123 local terms energy: -125.598592 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -489.223029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.223029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.775089 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -139.899 Base-Backbone interact. energy: 2.338 local terms energy: -131.674121 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -37.082 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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -513.639601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.639601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.059239 (E_RNA) where: Base-Base interactions energy: -390.716 where: short stacking energy: -146.759 Base-Backbone interact. energy: 1.246 local terms energy: -124.589179 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -39.699 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -607.389675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.389675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.638138 (E_RNA) where: Base-Base interactions energy: -443.478 where: short stacking energy: -173.031 Base-Backbone interact. energy: -0.006 local terms energy: -164.153843 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -600.086410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.175668 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.003 local terms energy: -158.014326 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.826 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: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -596.818086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.818086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.289094 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.025 local terms energy: -158.123751 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -591.433498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.433498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.846090 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.001 local terms energy: -156.073059 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -584.699197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.699197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.886156 (E_RNA) where: Base-Base interactions energy: -436.206 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.041 local terms energy: -148.638434 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -561.563433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.563433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.038401 (E_RNA) where: Base-Base interactions energy: -405.874 where: short stacking energy: -154.912 Base-Backbone interact. energy: -1.267 local terms energy: -154.897996 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -45.798 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -531.763757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.763757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.517618 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -149.167 Base-Backbone interact. energy: 1.824 local terms energy: -142.447042 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -504.956556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.956556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.778408 (E_RNA) where: Base-Base interactions energy: -369.968 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.318 local terms energy: -136.808956 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -515.527631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.527631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.957586 (E_RNA) where: Base-Base interactions energy: -390.500 where: short stacking energy: -147.266 Base-Backbone interact. energy: 2.267 local terms energy: -127.723724 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -39.421 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: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -484.976071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.976071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.929783 (E_RNA) where: Base-Base interactions energy: -365.911 where: short stacking energy: -140.902 Base-Backbone interact. energy: 2.517 local terms energy: -126.536296 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -606.295938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.295938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.645381 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.001 local terms energy: -166.567323 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -51.226 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -608.950750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.950750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.298809 (E_RNA) where: Base-Base interactions energy: -445.588 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.001 local terms energy: -165.430852 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -596.824630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.824630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.206804 (E_RNA) where: Base-Base interactions energy: -433.030 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.239 local terms energy: -163.937409 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -595.059869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.367428 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.000 local terms energy: -155.142447 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.365 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -578.791235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.791235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043441 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -156.364 Base-Backbone interact. energy: 0.183 local terms energy: -155.346427 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -565.029284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.029284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.240518 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.074 local terms energy: -149.340638 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -44.423 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -541.218499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.797692 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -151.004 Base-Backbone interact. energy: 2.356 local terms energy: -141.504206 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -490.164953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.164953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.946599 (E_RNA) where: Base-Base interactions energy: -369.893 where: short stacking energy: -137.828 Base-Backbone interact. energy: -0.241 local terms energy: -122.458811 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -527.366655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.366655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.733551 (E_RNA) where: Base-Base interactions energy: -393.057 where: short stacking energy: -147.206 Base-Backbone interact. energy: 4.629 local terms energy: -139.305662 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -473.942702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.942702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.899759 (E_RNA) where: Base-Base interactions energy: -348.838 where: short stacking energy: -137.242 Base-Backbone interact. energy: -1.641 local terms energy: -127.421167 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -615.210817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.210817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.327942 (E_RNA) where: Base-Base interactions energy: -449.355 where: short stacking energy: -174.339 Base-Backbone interact. energy: 0.860 local terms energy: -167.274812 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -611.745560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.745560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.876631 (E_RNA) where: Base-Base interactions energy: -449.622 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.001 local terms energy: -162.252864 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -588.614576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.614576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.939446 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.001 local terms energy: -155.439251 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -591.852005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.852005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.324107 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.002 local terms energy: -167.510816 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -559.129157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.129157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.489205 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.126 local terms energy: -142.401800 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -46.229 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: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -575.600348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.600348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.751835 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.001 local terms energy: -153.760917 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -520.689160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.689160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499203 (E_RNA) where: Base-Base interactions energy: -383.139 where: short stacking energy: -135.929 Base-Backbone interact. energy: 0.532 local terms energy: -138.892340 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -36.884 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: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -509.333131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.333131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.351197 (E_RNA) where: Base-Base interactions energy: -371.931 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.122 local terms energy: -138.298237 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -483.851485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.851485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.214401 (E_RNA) where: Base-Base interactions energy: -368.232 where: short stacking energy: -131.005 Base-Backbone interact. energy: -0.066 local terms energy: -115.916972 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -489.767302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.767302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.476735 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -131.136 Base-Backbone interact. energy: 1.313 local terms energy: -129.713184 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -610.651263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.651263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.818676 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -176.762 Base-Backbone interact. energy: -0.004 local terms energy: -166.112756 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -606.378458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.863613 (E_RNA) where: Base-Base interactions energy: -443.739 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.002 local terms energy: -163.122336 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -596.910315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.130224 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.001 local terms energy: -161.653361 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -588.851804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.851804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980716 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.001 local terms energy: -145.817190 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.431 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: 111 Temperature: 1.100000 Total energy: -570.788065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.030595 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.312 local terms energy: -149.054647 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -570.054920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170123 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.416 local terms energy: -147.397908 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -47.344 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: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -530.381567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.381567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.783553 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -144.406 Base-Backbone interact. energy: 3.347 local terms energy: -142.019098 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -520.276105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.276105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.300895 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.865 local terms energy: -139.660527 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -41.174 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -496.445869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.445869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.074884 (E_RNA) where: Base-Base interactions energy: -363.085 where: short stacking energy: -134.941 Base-Backbone interact. energy: -0.124 local terms energy: -135.791096 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -510.211956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.211956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.148459 (E_RNA) where: Base-Base interactions energy: -382.562 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.164 local terms energy: -128.423321 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.683088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.683088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.730798 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.001 local terms energy: -166.453021 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -614.156906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.156906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262373 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.001 local terms energy: -172.848267 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -597.899381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.899381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.106704 (E_RNA) where: Base-Base interactions energy: -437.109 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.003 local terms energy: -160.994740 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -591.511462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.511462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739378 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.000 local terms energy: -166.410907 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -568.962026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.962026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133690 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -161.653 Base-Backbone interact. energy: 0.330 local terms energy: -144.878519 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -47.867 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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -555.190625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658726 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.426 local terms energy: -147.106056 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -512.010843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.010843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764626 (E_RNA) where: Base-Base interactions energy: -374.790 where: short stacking energy: -136.721 Base-Backbone interact. energy: 2.702 local terms energy: -141.677073 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -509.738657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.738657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.537560 (E_RNA) where: Base-Base interactions energy: -372.878 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.143 local terms energy: -137.516710 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -493.962360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.962360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.499386 (E_RNA) where: Base-Base interactions energy: -369.583 where: short stacking energy: -132.537 Base-Backbone interact. energy: 1.763 local terms energy: -127.317826 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -489.005427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.005427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.673440 (E_RNA) where: Base-Base interactions energy: -362.984 where: short stacking energy: -133.578 Base-Backbone interact. energy: -0.785 local terms energy: -127.903820 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -38.023 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: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -613.164675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.164675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.416661 (E_RNA) where: Base-Base interactions energy: -449.372 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.002 local terms energy: -164.042921 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -603.110840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.110840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376758 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.041 local terms energy: -163.942798 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -596.536677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.536677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.868331 (E_RNA) where: Base-Base interactions energy: -439.776 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.001 local terms energy: -157.090777 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -50.317 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: 113 Temperature: 1.050000 Total energy: -589.129717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564021 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.001 local terms energy: -149.223503 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -582.629259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745458 (E_RNA) where: Base-Base interactions energy: -421.987 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.010 local terms energy: -160.748571 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -48.718 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -565.328506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.802223 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.320 local terms energy: -145.950256 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.953 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -512.167250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.167250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.090473 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.848 local terms energy: -138.392092 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -506.016780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.016780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.553652 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.450 local terms energy: -136.583538 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -38.011 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -493.447792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.447792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.561745 (E_RNA) where: Base-Base interactions energy: -370.207 where: short stacking energy: -142.054 Base-Backbone interact. energy: 1.377 local terms energy: -127.731920 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -499.424517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.424517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.691179 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.105 local terms energy: -119.750221 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -38.341 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -614.759863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.759863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.106226 (E_RNA) where: Base-Base interactions energy: -443.961 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.002 local terms energy: -171.142597 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -598.600029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908743 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.006 local terms energy: -164.273861 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -594.558448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.558448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807150 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.123 local terms energy: -148.783764 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -584.799476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.799476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.710177 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.138 local terms energy: -152.414114 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -566.056537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.644353 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -162.171 Base-Backbone interact. energy: -1.971 local terms energy: -147.048641 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -45.846 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -580.073905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273200 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.366 local terms energy: -160.305020 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.042 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -522.656344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.656344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.380573 (E_RNA) where: Base-Base interactions energy: -397.080 where: short stacking energy: -149.258 Base-Backbone interact. energy: 5.623 local terms energy: -131.923414 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -499.919495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.919495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.196535 (E_RNA) where: Base-Base interactions energy: -372.318 where: short stacking energy: -139.638 Base-Backbone interact. energy: 0.629 local terms energy: -129.508138 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -499.956916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.956916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.706569 (E_RNA) where: Base-Base interactions energy: -368.237 where: short stacking energy: -142.740 Base-Backbone interact. energy: 0.432 local terms energy: -134.901131 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -43.031 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -493.500039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.500039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.262005 (E_RNA) where: Base-Base interactions energy: -377.861 where: short stacking energy: -131.533 Base-Backbone interact. energy: -0.344 local terms energy: -116.944028 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -616.887491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.887491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.144234 (E_RNA) where: Base-Base interactions energy: -449.643 where: short stacking energy: -171.215 Base-Backbone interact. energy: 0.570 local terms energy: -168.070683 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.937 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: 115 Temperature: 0.950000 Total energy: -601.741669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.741669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.787800 (E_RNA) where: Base-Base interactions energy: -441.537 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.283 local terms energy: -159.968272 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -587.649666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868271 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.003 local terms energy: -162.880050 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.321 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -566.544607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.544607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.822297 (E_RNA) where: Base-Base interactions energy: -412.261 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.594 local terms energy: -154.444328 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -585.003244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.003244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.221742 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.001 local terms energy: -155.240084 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -534.495668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.495668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.985461 (E_RNA) where: Base-Base interactions energy: -397.834 where: short stacking energy: -149.971 Base-Backbone interact. energy: 1.490 local terms energy: -138.641450 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -565.021387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.579180 (E_RNA) where: Base-Base interactions energy: -418.292 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.001 local terms energy: -147.285799 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -518.873193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.873193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.205251 (E_RNA) where: Base-Base interactions energy: -392.119 where: short stacking energy: -143.083 Base-Backbone interact. energy: 1.402 local terms energy: -128.487564 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -491.425575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.425575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.579212 (E_RNA) where: Base-Base interactions energy: -362.731 where: short stacking energy: -133.390 Base-Backbone interact. energy: 2.339 local terms energy: -136.534573 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -488.838850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.838850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.115635 (E_RNA) where: Base-Base interactions energy: -365.918 where: short stacking energy: -130.343 Base-Backbone interact. energy: -0.868 local terms energy: -124.102310 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.953399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.953399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.199737 (E_RNA) where: Base-Base interactions energy: -441.358 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.007 local terms energy: -166.834609 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -599.933098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.933098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.150390 (E_RNA) where: Base-Base interactions energy: -444.530 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.005 local terms energy: -155.615217 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -592.701372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351862 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.362 local terms energy: -161.211087 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -555.678605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.678605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.009716 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -152.610 Base-Backbone interact. energy: -1.088 local terms energy: -144.193819 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -585.154229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.154229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.315451 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.005 local terms energy: -151.946922 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.838 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -533.173678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.173678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.180874 (E_RNA) where: Base-Base interactions energy: -383.399 where: short stacking energy: -140.643 Base-Backbone interact. energy: -1.241 local terms energy: -149.541219 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -510.120403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.120403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.987563 (E_RNA) where: Base-Base interactions energy: -384.411 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.072 local terms energy: -127.505254 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 1.867 (S_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: 116 Temperature: 1.250000 Total energy: -573.222513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527054 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.123 local terms energy: -146.579522 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -48.375 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: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -478.570695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.570695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.522838 (E_RNA) where: Base-Base interactions energy: -373.261 where: short stacking energy: -138.557 Base-Backbone interact. energy: -0.351 local terms energy: -105.910906 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -481.396726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.396726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.621681 (E_RNA) where: Base-Base interactions energy: -362.061 where: short stacking energy: -133.256 Base-Backbone interact. energy: 1.760 local terms energy: -123.321229 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -36.728 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: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -612.023417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.023417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.076752 (E_RNA) where: Base-Base interactions energy: -446.290 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.001 local terms energy: -165.784999 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -598.340414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.340414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405169 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.006 local terms energy: -156.632935 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -601.243929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.243929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463100 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.022 local terms energy: -164.074213 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -52.084 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -593.898252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.898252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.958965 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.002 local terms energy: -158.412979 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.699 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -561.982238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.982238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314417 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.872 local terms energy: -156.171638 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -524.012773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.012773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.648473 (E_RNA) where: Base-Base interactions energy: -390.210 where: short stacking energy: -146.806 Base-Backbone interact. energy: 0.216 local terms energy: -135.654451 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -39.970 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -508.691637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.691637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.670440 (E_RNA) where: Base-Base interactions energy: -377.468 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.016 local terms energy: -132.185986 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -485.681824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.681824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.959161 (E_RNA) where: Base-Base interactions energy: -358.349 where: short stacking energy: -134.883 Base-Backbone interact. energy: 0.442 local terms energy: -129.052027 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -570.596977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.596977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.805001 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.047 local terms energy: -145.697048 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -48.702 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -481.118909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.118909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.499102 (E_RNA) where: Base-Base interactions energy: -348.566 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.339 local terms energy: -133.594485 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -38.512 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -613.717508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.717508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.904722 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.000 local terms energy: -170.378843 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -52.846 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -599.262920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.631671 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.000 local terms energy: -165.444713 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.670817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.670817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.095470 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -175.317 Base-Backbone interact. energy: -0.122 local terms energy: -156.177824 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -590.745889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.745889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847295 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.005 local terms energy: -154.114900 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -569.212624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.212624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.551609 (E_RNA) where: Base-Base interactions energy: -413.540 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.301 local terms energy: -155.710630 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -529.149138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.149138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.613298 (E_RNA) where: Base-Base interactions energy: -392.606 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.253 local terms energy: -136.754514 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -39.680 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -504.729447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.729447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.481778 (E_RNA) where: Base-Base interactions energy: -373.132 where: short stacking energy: -138.843 Base-Backbone interact. energy: 0.494 local terms energy: -134.843432 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 2.752 (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: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -537.396072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.396072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.690141 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -143.563 Base-Backbone interact. energy: 0.987 local terms energy: -141.999960 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -40.817 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -490.077072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.077072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.841623 (E_RNA) where: Base-Base interactions energy: -355.058 where: short stacking energy: -127.590 Base-Backbone interact. energy: -0.181 local terms energy: -137.601685 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -542.669398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.669398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.179499 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -152.830 Base-Backbone interact. energy: 0.218 local terms energy: -141.056775 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -49.020 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -609.198496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.198496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.403458 (E_RNA) where: Base-Base interactions energy: -452.397 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.001 local terms energy: -157.004737 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -608.429002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.429002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.603102 (E_RNA) where: Base-Base interactions energy: -444.189 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.002 local terms energy: -164.412004 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -589.314395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.314395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.344707 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.002 local terms energy: -161.058632 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -573.724971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.127570 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.579 local terms energy: -152.891057 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -577.261612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.261612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.368385 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.009 local terms energy: -149.255207 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -499.028557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.028557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.282142 (E_RNA) where: Base-Base interactions energy: -368.003 where: short stacking energy: -132.136 Base-Backbone interact. energy: -0.048 local terms energy: -133.231463 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -511.004296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.004296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.106242 (E_RNA) where: Base-Base interactions energy: -369.241 where: short stacking energy: -129.108 Base-Backbone interact. energy: 0.924 local terms energy: -147.789524 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -528.037740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.037740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.411911 (E_RNA) where: Base-Base interactions energy: -389.532 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.018 local terms energy: -138.861779 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -38.896 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: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -500.957233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.957233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.520639 (E_RNA) where: Base-Base interactions energy: -372.390 where: short stacking energy: -143.427 Base-Backbone interact. energy: 2.123 local terms energy: -131.253909 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -38.911 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: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -540.123684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.123684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.315421 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.280 local terms energy: -133.290699 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -48.823 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -607.379867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677918 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.000 local terms energy: -161.588296 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -601.438111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.438111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.533480 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.008 local terms energy: -162.264373 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.544 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -590.366036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656749 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.001 local terms energy: -155.042662 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.620 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: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -577.441289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.441289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601513 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -159.626 Base-Backbone interact. energy: -1.373 local terms energy: -153.141399 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -566.447456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.447456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.737841 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.134 local terms energy: -133.207243 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -498.555535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.555535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.340355 (E_RNA) where: Base-Base interactions energy: -368.771 where: short stacking energy: -144.630 Base-Backbone interact. energy: 0.351 local terms energy: -132.920176 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 2.785 (S_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: 120 Temperature: 1.200000 Total energy: -537.376513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.376513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.115966 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.062 local terms energy: -141.973057 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -494.888950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.888950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.981711 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -136.836 Base-Backbone interact. energy: -0.228 local terms energy: -130.790654 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 5.093 (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: 120 Temperature: 1.300000 Total energy: -551.533344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096829 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.009 local terms energy: -138.412264 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.026 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -491.303511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.902599 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.513 local terms energy: -128.957674 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -615.372804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.372804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.493582 (E_RNA) where: Base-Base interactions energy: -446.907 where: short stacking energy: -174.671 Base-Backbone interact. energy: -0.001 local terms energy: -168.585750 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -597.240794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.240794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670794 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.002 local terms energy: -160.622256 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -596.001599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327882 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.002 local terms energy: -161.431527 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -51.351 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -592.327971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675587 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.001 local terms energy: -163.189572 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -566.345147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.730159 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.404 local terms energy: -152.904179 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -538.402806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.402806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.220605 (E_RNA) where: Base-Base interactions energy: -395.269 where: short stacking energy: -152.043 Base-Backbone interact. energy: 0.358 local terms energy: -144.309718 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -507.321883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.321883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.673082 (E_RNA) where: Base-Base interactions energy: -361.336 where: short stacking energy: -131.187 Base-Backbone interact. energy: -1.616 local terms energy: -146.721266 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -555.097453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.097453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.344705 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.011 local terms energy: -137.312323 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -49.526 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: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -494.320206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.320206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.355532 (E_RNA) where: Base-Base interactions energy: -370.804 where: short stacking energy: -133.660 Base-Backbone interact. energy: 1.990 local terms energy: -128.541825 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -482.610556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.610556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.875234 (E_RNA) where: Base-Base interactions energy: -351.887 where: short stacking energy: -130.476 Base-Backbone interact. energy: 0.471 local terms energy: -132.460055 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -607.882355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.882355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.016048 (E_RNA) where: Base-Base interactions energy: -448.349 where: short stacking energy: -173.427 Base-Backbone interact. energy: -0.009 local terms energy: -159.658889 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -51.321 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: 122 Temperature: 0.950000 Total energy: -605.148133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.148133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.177053 (E_RNA) where: Base-Base interactions energy: -449.056 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.001 local terms energy: -156.119816 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -600.051744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.051744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.460768 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.000 local terms energy: -166.282115 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -589.426633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599925 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.002 local terms energy: -150.029234 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -547.248292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.019291 (E_RNA) where: Base-Base interactions energy: -397.333 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.350 local terms energy: -150.336525 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -41.001 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -560.124068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.124068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.457244 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.594 local terms energy: -152.294799 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -44.518 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: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -570.653304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034556 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.012 local terms energy: -139.740514 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -50.089 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: 122 Temperature: 1.250000 Total energy: -500.869966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.869966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.496645 (E_RNA) where: Base-Base interactions energy: -366.694 where: short stacking energy: -139.512 Base-Backbone interact. energy: -0.135 local terms energy: -138.667406 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -483.920065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.920065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.077253 (E_RNA) where: Base-Base interactions energy: -351.109 where: short stacking energy: -127.192 Base-Backbone interact. energy: -0.188 local terms energy: -135.086553 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -496.087775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.087775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.733469 (E_RNA) where: Base-Base interactions energy: -360.853 where: short stacking energy: -137.453 Base-Backbone interact. energy: 4.764 local terms energy: -140.643942 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -608.716380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.716380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.895988 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.002 local terms energy: -176.064178 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -593.063404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.063404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241500 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.001 local terms energy: -161.522999 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -48.549 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: 123 Temperature: 1.000000 Total energy: -602.796541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.796541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.122563 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.122 local terms energy: -162.606619 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.108 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: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -596.055557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.055557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.172147 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.001 local terms energy: -155.054771 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -544.885770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.885770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.429043 (E_RNA) where: Base-Base interactions energy: -406.877 where: short stacking energy: -158.063 Base-Backbone interact. energy: -1.015 local terms energy: -137.537069 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -571.102806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.055131 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -163.589 Base-Backbone interact. energy: 1.610 local terms energy: -153.135210 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -557.557384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.769713 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -158.422 Base-Backbone interact. energy: -1.219 local terms energy: -143.900374 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -500.086141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.086141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.976473 (E_RNA) where: Base-Base interactions energy: -372.485 where: short stacking energy: -136.259 Base-Backbone interact. energy: 2.131 local terms energy: -130.622891 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -494.505322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.505322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.722897 (E_RNA) where: Base-Base interactions energy: -361.781 where: short stacking energy: -138.690 Base-Backbone interact. energy: 1.157 local terms energy: -137.099584 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -498.402418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.402418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.711571 (E_RNA) where: Base-Base interactions energy: -389.434 where: short stacking energy: -141.352 Base-Backbone interact. energy: 3.521 local terms energy: -112.799211 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -36.676 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: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.451737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.451737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.556483 (E_RNA) where: Base-Base interactions energy: -439.551 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.002 local terms energy: -170.048020 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.105 (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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -600.330597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.764276 (E_RNA) where: Base-Base interactions energy: -442.351 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.003 local terms energy: -158.410708 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -589.155738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.155738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442531 (E_RNA) where: Base-Base interactions energy: -442.044 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.003 local terms energy: -147.395408 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -599.184556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.553869 (E_RNA) where: Base-Base interactions energy: -432.870 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.002 local terms energy: -166.682822 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -586.051637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.051637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270368 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -156.838 Base-Backbone interact. energy: 0.240 local terms energy: -157.220453 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.420 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -544.404720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.404720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.984302 (E_RNA) where: Base-Base interactions energy: -405.076 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.063 local terms energy: -139.845182 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -549.736140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.903539 (E_RNA) where: Base-Base interactions energy: -410.363 where: short stacking energy: -152.876 Base-Backbone interact. energy: -0.446 local terms energy: -139.095081 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -45.335 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -507.630246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.630246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.619638 (E_RNA) where: Base-Base interactions energy: -387.872 where: short stacking energy: -145.874 Base-Backbone interact. energy: 0.258 local terms energy: -121.006089 where: bonds (distance) C4'-P energy: -8.850 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -494.026288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.026288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.320741 (E_RNA) where: Base-Base interactions energy: -360.315 where: short stacking energy: -132.494 Base-Backbone interact. energy: 0.470 local terms energy: -135.475756 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -36.127 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: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -493.821980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.821980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.059844 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -132.848 Base-Backbone interact. energy: 1.305 local terms energy: -126.620857 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -608.517655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.517655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.880860 (E_RNA) where: Base-Base interactions energy: -445.315 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.001 local terms energy: -163.565037 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -601.342788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.342788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.635382 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.000 local terms energy: -170.444667 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -52.651 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -603.479606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.479606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798922 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.017 local terms energy: -168.934369 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -589.851571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.851571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069334 (E_RNA) where: Base-Base interactions energy: -426.749 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.002 local terms energy: -163.318187 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -583.061952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.378881 (E_RNA) where: Base-Base interactions energy: -424.836 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.015 local terms energy: -158.527768 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.380 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -560.883427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.883427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226407 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.111 local terms energy: -146.747457 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -533.806434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.806434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331033 (E_RNA) where: Base-Base interactions energy: -397.000 where: short stacking energy: -151.404 Base-Backbone interact. energy: 1.137 local terms energy: -138.467744 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -511.006756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.006756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129321 (E_RNA) where: Base-Base interactions energy: -374.761 where: short stacking energy: -141.067 Base-Backbone interact. energy: 2.356 local terms energy: -139.723454 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -507.179821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.179821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.484057 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -141.420 Base-Backbone interact. energy: 1.817 local terms energy: -126.706326 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -37.021 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: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -477.971501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.971501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.500078 (E_RNA) where: Base-Base interactions energy: -361.872 where: short stacking energy: -132.416 Base-Backbone interact. energy: -0.979 local terms energy: -117.648426 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -604.067090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.067090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.383009 (E_RNA) where: Base-Base interactions energy: -447.281 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.634 local terms energy: -156.467969 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -51.120 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -605.145623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510401 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.007 local terms energy: -165.659382 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -595.562813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.562813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650250 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.295 local terms energy: -157.355068 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -593.475646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.475646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.654823 (E_RNA) where: Base-Base interactions energy: -435.441 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.003 local terms energy: -158.211049 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.277 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: 126 Temperature: 1.100000 Total energy: -569.502832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.502832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.796443 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.200 local terms energy: -146.339659 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -578.724107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.724107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.821379 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.608 local terms energy: -155.260151 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.090 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: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -523.037879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.037879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.472051 (E_RNA) where: Base-Base interactions energy: -385.959 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.110 local terms energy: -137.402532 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -506.219776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.219776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.670572 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -134.961 Base-Backbone interact. energy: 0.597 local terms energy: -137.846166 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -41.777 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: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -506.010243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.010243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.647379 (E_RNA) where: Base-Base interactions energy: -373.882 where: short stacking energy: -132.994 Base-Backbone interact. energy: 0.075 local terms energy: -135.069584 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -498.070760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.070760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.411012 (E_RNA) where: Base-Base interactions energy: -379.633 where: short stacking energy: -138.828 Base-Backbone interact. energy: 0.908 local terms energy: -120.685341 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -614.145813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.145813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.436969 (E_RNA) where: Base-Base interactions energy: -444.246 where: short stacking energy: -174.781 Base-Backbone interact. energy: -0.000 local terms energy: -170.190939 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -601.838163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.838163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.052425 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.001 local terms energy: -164.348824 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -593.966121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.966121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385830 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.003 local terms energy: -155.848165 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -594.123116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.123116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496478 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.242 local terms energy: -159.799012 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -559.301106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.301106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.484479 (E_RNA) where: Base-Base interactions energy: -415.183 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.325 local terms energy: -145.131351 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -543.298581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.298581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055618 (E_RNA) where: Base-Base interactions energy: -397.091 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.019 local terms energy: -146.945479 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -563.157443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.157443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.440479 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.002 local terms energy: -143.631326 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -48.585 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -506.481436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.481436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.314968 (E_RNA) where: Base-Base interactions energy: -384.678 where: short stacking energy: -143.487 Base-Backbone interact. energy: 1.620 local terms energy: -125.256388 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -40.755 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -509.454386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.454386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.607330 (E_RNA) where: Base-Base interactions energy: -366.618 where: short stacking energy: -139.345 Base-Backbone interact. energy: 0.379 local terms energy: -144.368263 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -38.943 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -475.474143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.474143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.440707 (E_RNA) where: Base-Base interactions energy: -355.115 where: short stacking energy: -142.025 Base-Backbone interact. energy: 0.228 local terms energy: -124.553432 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -35.415 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: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -611.074420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.074420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.212820 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.003 local terms energy: -163.637948 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -52.348 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: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -600.920085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945210 (E_RNA) where: Base-Base interactions energy: -445.939 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.000 local terms energy: -155.332977 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -601.726577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.726577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.896618 (E_RNA) where: Base-Base interactions energy: -439.857 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.006 local terms energy: -162.034020 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -594.809475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.125016 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.001 local terms energy: -161.576706 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -544.187341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.187341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.798922 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -151.577 Base-Backbone interact. energy: 0.496 local terms energy: -133.172308 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -43.912 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: 128 Temperature: 1.150000 Total energy: -557.120218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.120218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.192145 (E_RNA) where: Base-Base interactions energy: -403.225 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.137 local terms energy: -154.016838 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -559.628723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.628723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.163012 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.003 local terms energy: -152.183191 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -530.713683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.713683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.099542 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -144.364 Base-Backbone interact. energy: 1.315 local terms energy: -134.427867 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -502.156039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.156039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.954763 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -140.329 Base-Backbone interact. energy: 1.620 local terms energy: -130.453272 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -498.912932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.912932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.463630 (E_RNA) where: Base-Base interactions energy: -366.934 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.133 local terms energy: -135.396487 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -39.823 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -618.504845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.504845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.702845 (E_RNA) where: Base-Base interactions energy: -442.869 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.000 local terms energy: -175.833526 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -611.320505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.320505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.353279 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.000 local terms energy: -172.277475 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.033 (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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -610.959842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.959842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.213143 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.001 local terms energy: -163.847332 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -590.485518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.485518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.232682 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.001 local terms energy: -159.695251 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.804 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -549.999924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.999924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.124897 (E_RNA) where: Base-Base interactions energy: -409.707 where: short stacking energy: -155.082 Base-Backbone interact. energy: 0.333 local terms energy: -140.751704 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -571.592016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640581 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.002 local terms energy: -143.902124 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -47.794 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -555.286138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.286138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.489427 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -158.638 Base-Backbone interact. energy: 0.148 local terms energy: -136.706328 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -507.396855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.396855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.109992 (E_RNA) where: Base-Base interactions energy: -375.916 where: short stacking energy: -138.693 Base-Backbone interact. energy: 0.904 local terms energy: -137.526438 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -513.707012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.707012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.092686 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -140.211 Base-Backbone interact. energy: -0.184 local terms energy: -139.792856 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -498.635415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.635415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.954458 (E_RNA) where: Base-Base interactions energy: -370.794 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.391 local terms energy: -128.769140 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -40.177 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: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -609.657106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.657106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.770794 (E_RNA) where: Base-Base interactions energy: -444.280 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.000 local terms energy: -165.489985 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -50.586 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -603.623804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.803856 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.001 local terms energy: -162.702115 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -51.898 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -596.517311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.517311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.076320 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.175 local terms energy: -162.298932 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.677 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -597.559162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.559162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.801546 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.001 local terms energy: -161.024390 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.008 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: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -576.452471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.052918 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.003 local terms energy: -148.971201 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -547.248644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.453067 (E_RNA) where: Base-Base interactions energy: -414.187 where: short stacking energy: -153.480 Base-Backbone interact. energy: 2.206 local terms energy: -135.472247 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -40.381 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: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -544.456365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.456365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.832168 (E_RNA) where: Base-Base interactions energy: -400.512 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.099 local terms energy: -145.220711 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -42.537 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -497.900733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.900733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.723762 (E_RNA) where: Base-Base interactions energy: -354.456 where: short stacking energy: -130.414 Base-Backbone interact. energy: 0.463 local terms energy: -147.277056 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -513.645284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.645284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.355156 (E_RNA) where: Base-Base interactions energy: -379.336 where: short stacking energy: -141.158 Base-Backbone interact. energy: 2.054 local terms energy: -137.073263 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -492.960136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.960136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.917162 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -135.189 Base-Backbone interact. energy: 2.296 local terms energy: -120.988902 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -612.556172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.556172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.651642 (E_RNA) where: Base-Base interactions energy: -448.719 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.001 local terms energy: -163.931981 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -49.610 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -606.385879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.569065 (E_RNA) where: Base-Base interactions energy: -440.666 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.399 local terms energy: -165.504313 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -605.162550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.162550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.331720 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.156 local terms energy: -169.387310 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -49.159 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: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -592.493255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.493255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582903 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.001 local terms energy: -158.674015 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -580.376924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.376924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.826048 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.004 local terms energy: -148.761802 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -557.959059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.959059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.059532 (E_RNA) where: Base-Base interactions energy: -410.369 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.465 local terms energy: -147.725262 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -537.249466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.249466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.745039 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.249 local terms energy: -125.202075 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -39.665 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: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -510.252253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.252253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.343734 (E_RNA) where: Base-Base interactions energy: -372.043 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.756 local terms energy: -138.544976 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -41.228 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: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -493.716990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.716990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.879633 (E_RNA) where: Base-Base interactions energy: -364.335 where: short stacking energy: -136.623 Base-Backbone interact. energy: 0.281 local terms energy: -132.825535 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -39.164 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -511.588829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.588829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.364990 (E_RNA) where: Base-Base interactions energy: -385.655 where: short stacking energy: -138.125 Base-Backbone interact. energy: -0.288 local terms energy: -126.707346 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -610.307261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.307261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.506529 (E_RNA) where: Base-Base interactions energy: -448.281 where: short stacking energy: -176.345 Base-Backbone interact. energy: -0.001 local terms energy: -162.836562 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -603.884444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.191574 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.000 local terms energy: -166.795704 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -607.319455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.319455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505719 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.003 local terms energy: -165.803659 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -590.213843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.213843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368087 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.001 local terms energy: -155.365343 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -559.920832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.920832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.241808 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -154.324 Base-Backbone interact. energy: -1.144 local terms energy: -146.607645 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -573.831275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982867 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.002 local terms energy: -153.593450 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -518.779140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.779140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.922243 (E_RNA) where: Base-Base interactions energy: -378.047 where: short stacking energy: -144.488 Base-Backbone interact. energy: 0.219 local terms energy: -142.094303 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -40.108 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -543.024693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.024693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.176889 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -155.758 Base-Backbone interact. energy: 1.406 local terms energy: -133.991851 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -41.256 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: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -485.198681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.198681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.437334 (E_RNA) where: Base-Base interactions energy: -363.834 where: short stacking energy: -137.653 Base-Backbone interact. energy: -0.304 local terms energy: -123.299312 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -476.275271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.275271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.817899 (E_RNA) where: Base-Base interactions energy: -353.165 where: short stacking energy: -124.977 Base-Backbone interact. energy: -0.133 local terms energy: -129.562167 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -613.112912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.112912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.391379 (E_RNA) where: Base-Base interactions energy: -445.760 where: short stacking energy: -176.310 Base-Backbone interact. energy: -0.042 local terms energy: -168.077091 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -603.392854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.392854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.665645 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.000 local terms energy: -168.715987 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -601.793052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.987869 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.001 local terms energy: -164.420292 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -594.344505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.344505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.615977 (E_RNA) where: Base-Base interactions energy: -439.969 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.001 local terms energy: -154.645293 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.192 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: 133 Temperature: 1.100000 Total energy: -560.890366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.890366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342135 (E_RNA) where: Base-Base interactions energy: -411.646 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.884 local terms energy: -149.532989 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -580.311453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.762286 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.001 local terms energy: -155.537906 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -47.020 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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -514.267459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.267459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.566461 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.018 local terms energy: -133.702275 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -37.242 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: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -535.655144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.655144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.690674 (E_RNA) where: Base-Base interactions energy: -397.996 where: short stacking energy: -148.485 Base-Backbone interact. energy: -0.866 local terms energy: -137.828965 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -462.056523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.056523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.605313 (E_RNA) where: Base-Base interactions energy: -335.200 where: short stacking energy: -128.799 Base-Backbone interact. energy: 2.718 local terms energy: -132.123139 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -480.237141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.237141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.299035 (E_RNA) where: Base-Base interactions energy: -361.618 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.199 local terms energy: -123.190248 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -610.878056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.878056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.005732 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.001 local terms energy: -167.146421 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -604.039901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.039901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171317 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.001 local terms energy: -160.369757 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -596.864022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074292 (E_RNA) where: Base-Base interactions energy: -439.936 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.001 local terms energy: -157.137110 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -587.945683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.346821 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.009 local terms energy: -155.945474 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -585.603851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.603851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.895554 (E_RNA) where: Base-Base interactions energy: -427.367 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.131 local terms energy: -158.396757 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -557.563086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.563086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.148657 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.801 local terms energy: -148.210037 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -43.480 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: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -537.918469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.918469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.274271 (E_RNA) where: Base-Base interactions energy: -395.841 where: short stacking energy: -148.470 Base-Backbone interact. energy: 0.804 local terms energy: -143.236823 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -510.746351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.746351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.374051 (E_RNA) where: Base-Base interactions energy: -370.442 where: short stacking energy: -142.420 Base-Backbone interact. energy: 2.198 local terms energy: -144.130076 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -491.751324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.751324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.516974 (E_RNA) where: Base-Base interactions energy: -362.607 where: short stacking energy: -136.911 Base-Backbone interact. energy: 0.164 local terms energy: -130.866740 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -462.275904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.275904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.884560 (E_RNA) where: Base-Base interactions energy: -337.309 where: short stacking energy: -120.055 Base-Backbone interact. energy: -1.288 local terms energy: -128.287850 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -610.239905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.239905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.386256 (E_RNA) where: Base-Base interactions energy: -439.640 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.001 local terms energy: -170.745227 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -49.628 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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -601.943580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.943580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305593 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.009 local terms energy: -165.398046 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -612.346577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.346577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.546638 (E_RNA) where: Base-Base interactions energy: -449.772 where: short stacking energy: -174.136 Base-Backbone interact. energy: -0.000 local terms energy: -162.774208 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -599.981074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.981074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029367 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -172.910 Base-Backbone interact. energy: -0.001 local terms energy: -159.017719 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -586.543815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828356 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -173.812 Base-Backbone interact. energy: -0.128 local terms energy: -151.575778 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -553.813804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.813804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184228 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.021 local terms energy: -152.156261 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -544.339090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.339090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.853073 (E_RNA) where: Base-Base interactions energy: -413.860 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.582 local terms energy: -130.410995 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -505.030273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.030273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.088111 (E_RNA) where: Base-Base interactions energy: -385.873 where: short stacking energy: -144.320 Base-Backbone interact. energy: 3.195 local terms energy: -123.519987 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -512.956857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.956857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.023023 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.518 local terms energy: -120.045902 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -39.561 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -477.709264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.709264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.186007 (E_RNA) where: Base-Base interactions energy: -361.793 where: short stacking energy: -124.975 Base-Backbone interact. energy: -0.013 local terms energy: -117.379415 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 1.477 (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: 136 Temperature: 0.900000 Total energy: -614.696556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.696556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.795154 (E_RNA) where: Base-Base interactions energy: -444.963 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.157 local terms energy: -169.674881 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -51.501 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: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -606.219668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.219668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.460847 (E_RNA) where: Base-Base interactions energy: -438.538 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.002 local terms energy: -167.920561 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -48.569 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -603.781243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.781243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861161 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.004 local terms energy: -166.111349 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -596.500090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.500090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.834018 (E_RNA) where: Base-Base interactions energy: -432.946 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.005 local terms energy: -163.883495 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -591.891735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.891735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.153855 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.001 local terms energy: -156.236967 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -564.878093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.878093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263267 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -165.961 Base-Backbone interact. energy: 0.810 local terms energy: -151.691770 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -550.188260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.188260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.276481 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.275 local terms energy: -136.161459 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -41.654 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -502.132344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.132344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.427312 (E_RNA) where: Base-Base interactions energy: -372.932 where: short stacking energy: -145.827 Base-Backbone interact. energy: 3.882 local terms energy: -136.510540 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -502.763546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.763546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.435154 (E_RNA) where: Base-Base interactions energy: -371.986 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.238 local terms energy: -131.211243 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -37.391 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: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -542.353206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.898839 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.003 local terms energy: -148.827764 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -611.936420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.936420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.229613 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.001 local terms energy: -172.195825 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -609.366341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.629976 (E_RNA) where: Base-Base interactions energy: -444.387 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.001 local terms energy: -165.241913 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -599.586885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.586885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.769861 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.001 local terms energy: -161.594578 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -599.554765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.919051 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.000 local terms energy: -164.115747 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.476 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: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -579.890720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.890720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.293030 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.002 local terms energy: -147.536906 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.179 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -553.528743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.528743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.915044 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -154.265 Base-Backbone interact. energy: -1.176 local terms energy: -135.020636 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -43.992 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: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -562.727610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.727610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570893 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.613 local terms energy: -149.992110 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -512.418832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.418832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.983188 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -144.532 Base-Backbone interact. energy: 0.000 local terms energy: -126.811650 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.364 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: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -490.899212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.899212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.481475 (E_RNA) where: Base-Base interactions energy: -359.196 where: short stacking energy: -132.992 Base-Backbone interact. energy: 1.761 local terms energy: -137.950208 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -537.833561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.833561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.210048 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.002 local terms energy: -145.302089 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -602.860686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.860686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941838 (E_RNA) where: Base-Base interactions energy: -450.309 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.003 local terms energy: -152.629223 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -50.385 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -604.796451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.207497 (E_RNA) where: Base-Base interactions energy: -443.476 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.240 local terms energy: -161.492100 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -605.618699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.733507 (E_RNA) where: Base-Base interactions energy: -442.629 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.001 local terms energy: -163.103421 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -605.443035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.443035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.571246 (E_RNA) where: Base-Base interactions energy: -442.620 where: short stacking energy: -173.727 Base-Backbone interact. energy: -0.279 local terms energy: -162.800554 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -571.616933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.845881 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -162.434 Base-Backbone interact. energy: -1.266 local terms energy: -149.339957 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -580.307066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.670811 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.002 local terms energy: -154.765754 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.871 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: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -532.108534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.108534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.754275 (E_RNA) where: Base-Base interactions energy: -382.321 where: short stacking energy: -132.018 Base-Backbone interact. energy: 1.210 local terms energy: -151.643173 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -555.074001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.074001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.714329 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.002 local terms energy: -134.521304 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -560.125505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.125505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.342985 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.002 local terms energy: -148.693114 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -47.632 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: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -500.279889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.983570 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -140.483 Base-Backbone interact. energy: 1.041 local terms energy: -125.648958 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -613.118362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.118362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.334658 (E_RNA) where: Base-Base interactions energy: -442.711 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.002 local terms energy: -170.622004 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -52.036 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -611.484561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.484561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.697895 (E_RNA) where: Base-Base interactions energy: -441.851 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.001 local terms energy: -169.845518 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -601.534753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.534753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.766008 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.000 local terms energy: -160.759322 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -575.167877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.167877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.552935 (E_RNA) where: Base-Base interactions energy: -423.109 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.219 local terms energy: -152.841722 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -573.924143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.120923 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.001 local terms energy: -158.968402 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -571.486639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.486639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642033 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.002 local terms energy: -153.500665 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -530.355698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.355698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.171610 (E_RNA) where: Base-Base interactions energy: -393.673 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.329 local terms energy: -138.169689 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -563.352678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.352678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629768 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.003 local terms energy: -152.096665 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -47.773 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -562.687968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.687968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.842115 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.002 local terms energy: -135.654984 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -49.491 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: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -487.158868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.158868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.069931 (E_RNA) where: Base-Base interactions energy: -361.391 where: short stacking energy: -139.454 Base-Backbone interact. energy: 0.943 local terms energy: -133.006536 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -611.320290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.320290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.486982 (E_RNA) where: Base-Base interactions energy: -445.265 where: short stacking energy: -176.313 Base-Backbone interact. energy: -0.010 local terms energy: -166.212721 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -604.944614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.944614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.205460 (E_RNA) where: Base-Base interactions energy: -447.001 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.042 local terms energy: -158.162636 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.371 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: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -579.711910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.711910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.978360 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.299 local terms energy: -155.286789 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -595.302783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.302783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474774 (E_RNA) where: Base-Base interactions energy: -439.372 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.042 local terms energy: -156.061338 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -587.424794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.424794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.687452 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.005 local terms energy: -155.487276 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -565.998488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.998488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832042 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.393 local terms energy: -151.785644 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -49.248 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -580.184951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.184951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613907 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.003 local terms energy: -159.532077 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -49.511 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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -533.522944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.522944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.963439 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -151.220 Base-Backbone interact. energy: 5.013 local terms energy: -148.573704 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -560.376085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.376085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287413 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.491 local terms energy: -140.899778 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -475.237464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.237464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064348 (E_RNA) where: Base-Base interactions energy: -353.535 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.024 local terms energy: -123.505523 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -616.655603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.655603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.672930 (E_RNA) where: Base-Base interactions energy: -446.050 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.123 local terms energy: -170.499865 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.127 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -603.014098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.014098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.014098 (E_RNA) where: Base-Base interactions energy: -442.142 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.002 local terms energy: -160.870509 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.000 (S_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: 141 Temperature: 1.000000 Total energy: -584.545028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767255 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -165.960 Base-Backbone interact. energy: 2.932 local terms energy: -155.355757 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -598.988306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168451 (E_RNA) where: Base-Base interactions energy: -434.803 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.001 local terms energy: -164.364700 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -581.093059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.241814 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.004 local terms energy: -149.028188 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -589.310746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.310746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.710762 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.000 local terms energy: -150.031041 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -572.957139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145414 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.000 local terms energy: -156.713917 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -51.005 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -556.279462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.279462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.485345 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.169 local terms energy: -139.985885 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -47.727 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: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -516.741259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.741259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.674152 (E_RNA) where: Base-Base interactions energy: -381.071 where: short stacking energy: -143.943 Base-Backbone interact. energy: 1.770 local terms energy: -138.372935 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -506.843593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.843593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.237757 (E_RNA) where: Base-Base interactions energy: -391.071 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.279 local terms energy: -115.887515 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -36.076 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: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -605.221116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.221116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.490093 (E_RNA) where: Base-Base interactions energy: -448.413 where: short stacking energy: -175.006 Base-Backbone interact. energy: -0.001 local terms energy: -157.075847 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -605.635835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.771857 (E_RNA) where: Base-Base interactions energy: -437.724 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.004 local terms energy: -168.044195 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -50.865 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: 142 Temperature: 1.000000 Total energy: -600.715118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881069 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.001 local terms energy: -159.454058 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -570.041055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.041055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.231332 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -157.188 Base-Backbone interact. energy: -1.237 local terms energy: -149.886397 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -572.526160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.526160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847587 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.016 local terms energy: -146.545840 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -49.070 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: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -595.181506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.269415 (E_RNA) where: Base-Base interactions energy: -442.101 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.005 local terms energy: -153.163842 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.967 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -575.753037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.753037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.119048 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.123 local terms energy: -156.275170 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -567.863264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.863264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362168 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.280 local terms energy: -157.375942 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -513.528480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.528480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.198786 (E_RNA) where: Base-Base interactions energy: -374.588 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.162 local terms energy: -140.448405 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -497.139238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.139238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.693736 (E_RNA) where: Base-Base interactions energy: -379.222 where: short stacking energy: -139.568 Base-Backbone interact. energy: 0.319 local terms energy: -118.790312 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -37.492 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: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -602.688654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.688654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833791 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.001 local terms energy: -160.556184 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.241 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: 143 Temperature: 0.950000 Total energy: -611.411251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.411251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.497985 (E_RNA) where: Base-Base interactions energy: -447.293 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.000 local terms energy: -164.204966 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -51.085 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: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -600.772395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.931241 (E_RNA) where: Base-Base interactions energy: -442.170 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.000 local terms energy: -158.760920 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.030 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: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -590.046063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276857 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.002 local terms energy: -163.704988 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -557.682674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.682674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.956701 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.878 local terms energy: -133.474119 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -572.900990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062914 (E_RNA) where: Base-Base interactions energy: -429.858 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.002 local terms energy: -143.203145 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -567.938004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.938004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138778 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.001 local terms energy: -144.731757 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -49.766 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: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -503.689763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.689763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.987053 (E_RNA) where: Base-Base interactions energy: -374.693 where: short stacking energy: -139.695 Base-Backbone interact. energy: -0.192 local terms energy: -131.101985 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -564.383257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.383257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657821 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.001 local terms energy: -143.516152 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -47.156 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: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -499.107992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.786686 (E_RNA) where: Base-Base interactions energy: -374.670 where: short stacking energy: -139.854 Base-Backbone interact. energy: -0.217 local terms energy: -124.899887 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -615.962758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.962758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.213073 (E_RNA) where: Base-Base interactions energy: -442.299 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.003 local terms energy: -173.910917 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -592.639910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.639910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.704454 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.002 local terms energy: -160.666832 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -47.925 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: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -598.595554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.595554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.200599 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.002 local terms energy: -162.036797 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -593.392908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499422 (E_RNA) where: Base-Base interactions energy: -439.795 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.004 local terms energy: -153.701168 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.540 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: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -562.849210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.322375 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.334 local terms energy: -150.543979 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -568.506838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.506838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936106 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.001 local terms energy: -146.234868 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.712 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: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -514.443671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.443671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.198716 (E_RNA) where: Base-Base interactions energy: -383.822 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.054 local terms energy: -131.322900 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -35.880 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: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -574.274301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.653165 (E_RNA) where: Base-Base interactions energy: -417.314 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.001 local terms energy: -157.338429 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -570.203610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.203610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.562044 (E_RNA) where: Base-Base interactions energy: -414.542 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.024 local terms energy: -155.995946 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -501.356421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.356421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.831795 (E_RNA) where: Base-Base interactions energy: -375.608 where: short stacking energy: -131.008 Base-Backbone interact. energy: -0.239 local terms energy: -125.985649 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -37.242 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -613.200728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.200728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.715862 (E_RNA) where: Base-Base interactions energy: -446.545 where: short stacking energy: -174.804 Base-Backbone interact. energy: -0.001 local terms energy: -167.170561 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.835 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: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -605.524489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.524489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.711984 (E_RNA) where: Base-Base interactions energy: -441.841 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.002 local terms energy: -163.869175 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -48.372 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: 145 Temperature: 1.000000 Total energy: -588.192834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.783478 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.044 local terms energy: -155.241691 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -566.485741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.485741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414898 (E_RNA) where: Base-Base interactions energy: -415.810 where: short stacking energy: -156.146 Base-Backbone interact. energy: -1.414 local terms energy: -150.452584 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -587.235956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.235956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341453 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.002 local terms energy: -144.206532 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -510.923259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.923259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.474006 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -134.354 Base-Backbone interact. energy: -1.043 local terms energy: -138.682071 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -35.493 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -575.705960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.847373 (E_RNA) where: Base-Base interactions energy: -421.169 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.003 local terms energy: -154.674418 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -576.438251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.438251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691935 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.000 local terms energy: -151.965194 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -49.506 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -562.254117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.254117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.437701 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.000 local terms energy: -145.072619 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -48.749 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -501.489242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.489242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.094866 (E_RNA) where: Base-Base interactions energy: -379.965 where: short stacking energy: -140.195 Base-Backbone interact. energy: 0.246 local terms energy: -122.375371 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -37.459 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -608.247003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.247003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.641047 (E_RNA) where: Base-Base interactions energy: -446.040 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.005 local terms energy: -162.595565 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.363 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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -602.353373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.698703 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.041 local terms energy: -162.741435 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -51.439 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -594.097459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509485 (E_RNA) where: Base-Base interactions energy: -434.082 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.000 local terms energy: -160.427434 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.962 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -571.728940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.728940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927688 (E_RNA) where: Base-Base interactions energy: -421.299 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.277 local terms energy: -150.351421 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -580.652709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.793703 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.239 local terms energy: -156.200926 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -47.525 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: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -525.349807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.349807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.225301 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -145.807 Base-Backbone interact. energy: -0.240 local terms energy: -137.062682 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -38.602 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: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -571.432505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.432505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854081 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.004 local terms energy: -149.529911 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.507 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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -562.756518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.756518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.054413 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.004 local terms energy: -143.662877 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -49.128 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -558.348313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.567916 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.021 local terms energy: -149.644514 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -497.615745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.615745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.247355 (E_RNA) where: Base-Base interactions energy: -376.625 where: short stacking energy: -138.957 Base-Backbone interact. energy: 0.062 local terms energy: -123.584542 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -605.243361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.353813 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.001 local terms energy: -162.056386 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -51.230 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -608.144418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.293281 (E_RNA) where: Base-Base interactions energy: -438.425 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.001 local terms energy: -169.867537 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.468 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -607.033476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369629 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.001 local terms energy: -166.879323 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -52.471 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -596.632052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743624 (E_RNA) where: Base-Base interactions energy: -437.172 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.001 local terms energy: -159.570796 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -51.110 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -561.866549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.866549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014158 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.683 local terms energy: -146.499519 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -577.514152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.034581 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.238 local terms energy: -152.065917 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -515.251472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.251472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.022576 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.102 local terms energy: -131.356945 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -578.700377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978129 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.000 local terms energy: -158.366024 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -559.189074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.189074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964170 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.001 local terms energy: -147.053205 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -50.782 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -479.796362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.796362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.329318 (E_RNA) where: Base-Base interactions energy: -347.079 where: short stacking energy: -124.711 Base-Backbone interact. energy: 0.825 local terms energy: -137.075271 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -604.249592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.249592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558505 (E_RNA) where: Base-Base interactions energy: -442.042 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.219 local terms energy: -162.297454 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -51.161 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -611.154257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.154257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.293474 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.000 local terms energy: -167.796381 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.273 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -602.883356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.883356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174511 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.002 local terms energy: -167.365445 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -52.545 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: 148 Temperature: 1.050000 Total energy: -589.741786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.741786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.994835 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.005 local terms energy: -157.076013 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -587.408478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.408478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.527747 (E_RNA) where: Base-Base interactions energy: -426.458 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.002 local terms energy: -161.067948 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.973 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: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -538.384883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.472924 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -142.605 Base-Backbone interact. energy: -1.087 local terms energy: -134.171348 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -569.731031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.731031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787794 (E_RNA) where: Base-Base interactions energy: -423.705 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.002 local terms energy: -146.081253 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -51.250 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: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -517.873486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.873486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.043909 (E_RNA) where: Base-Base interactions energy: -382.791 where: short stacking energy: -147.349 Base-Backbone interact. energy: 3.624 local terms energy: -139.876684 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -554.769845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.769845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.182519 (E_RNA) where: Base-Base interactions energy: -408.535 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.017 local terms energy: -146.629806 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -478.663974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.663974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.126082 (E_RNA) where: Base-Base interactions energy: -356.932 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.242 local terms energy: -123.951854 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -609.403777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.403777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.418603 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.082 local terms energy: -162.437847 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -606.427465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.427465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.559416 (E_RNA) where: Base-Base interactions energy: -437.069 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.043 local terms energy: -169.447451 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -606.473127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.473127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.991912 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -171.808 Base-Backbone interact. energy: -0.000 local terms energy: -168.335476 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -53.105 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -592.464281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.464281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.740708 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.001 local terms energy: -165.826258 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -583.167887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.167887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642708 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -166.483 Base-Backbone interact. energy: 0.205 local terms energy: -152.829587 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -47.044 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -573.072777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.072777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.272039 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.007 local terms energy: -143.323824 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -48.798 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: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -545.103555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.103555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.348517 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.304 local terms energy: -139.297201 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -557.239323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.239323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604522 (E_RNA) where: Base-Base interactions energy: -412.041 where: short stacking energy: -151.309 Base-Backbone interact. energy: 0.971 local terms energy: -146.534714 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -489.695380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.695380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.961926 (E_RNA) where: Base-Base interactions energy: -369.454 where: short stacking energy: -141.358 Base-Backbone interact. energy: 0.389 local terms energy: -121.896925 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -485.711310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.711310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.592718 (E_RNA) where: Base-Base interactions energy: -358.011 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.063 local terms energy: -128.518796 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -34.440 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: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -608.629257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.629257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.001757 (E_RNA) where: Base-Base interactions energy: -438.714 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.000 local terms energy: -170.906215 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -601.067714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.067714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245275 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.044 local terms energy: -162.915373 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.788 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -599.376595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.640990 (E_RNA) where: Base-Base interactions energy: -443.268 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.001 local terms energy: -156.372703 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.486 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: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -592.571998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.571998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624115 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.002 local terms energy: -159.239492 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.834 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -582.462209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564569 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.010 local terms energy: -152.840085 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -46.935 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -575.761690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.761690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.274767 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.004 local terms energy: -149.731868 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -571.940139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.940139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301804 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.001 local terms energy: -151.262192 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -535.010044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.253081 (E_RNA) where: Base-Base interactions energy: -406.016 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.255 local terms energy: -131.594380 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -499.515644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.515644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.931412 (E_RNA) where: Base-Base interactions energy: -368.418 where: short stacking energy: -141.146 Base-Backbone interact. energy: 3.138 local terms energy: -136.651364 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -37.373 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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -485.756364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.756364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.185272 (E_RNA) where: Base-Base interactions energy: -352.285 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.139 local terms energy: -133.760520 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -36.123 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: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.482068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.482068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.568385 (E_RNA) where: Base-Base interactions energy: -442.869 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.001 local terms energy: -168.698386 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -605.114704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.114704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.209385 (E_RNA) where: Base-Base interactions energy: -447.723 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.001 local terms energy: -159.743911 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -603.316203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.316203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.661016 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.010 local terms energy: -170.912385 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -584.324806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.737248 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.240 local terms energy: -153.080449 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -591.642716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077183 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.001 local terms energy: -157.733299 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -568.632639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.632639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.905416 (E_RNA) where: Base-Base interactions energy: -428.491 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -140.413581 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -574.936261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.936261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.297979 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.003 local terms energy: -159.394045 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -526.980013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.980013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.624874 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.526 local terms energy: -133.744438 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -504.032550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.032550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.705073 (E_RNA) where: Base-Base interactions energy: -380.483 where: short stacking energy: -142.183 Base-Backbone interact. energy: 0.237 local terms energy: -124.458343 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -501.482195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.482195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.873784 (E_RNA) where: Base-Base interactions energy: -367.948 where: short stacking energy: -136.369 Base-Backbone interact. energy: 0.645 local terms energy: -136.570833 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -612.872531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.872531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.038994 (E_RNA) where: Base-Base interactions energy: -444.434 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.004 local terms energy: -168.601538 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -600.289679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.439297 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.002 local terms energy: -167.617748 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -594.149810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.206818 (E_RNA) where: Base-Base interactions energy: -438.202 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.001 local terms energy: -156.002899 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -49.785 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -587.228400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.309715 (E_RNA) where: Base-Base interactions energy: -428.965 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.002 local terms energy: -158.342685 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -582.711278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.711278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.839893 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.001 local terms energy: -154.008637 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.057 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: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -576.024642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449998 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.518 local terms energy: -152.052046 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -571.848686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.848686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292728 (E_RNA) where: Base-Base interactions energy: -432.746 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.001 local terms energy: -139.546266 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.514 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: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -530.836383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.836383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.185947 (E_RNA) where: Base-Base interactions energy: -407.453 where: short stacking energy: -154.976 Base-Backbone interact. energy: 0.469 local terms energy: -125.451753 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -493.475868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.475868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.521813 (E_RNA) where: Base-Base interactions energy: -372.607 where: short stacking energy: -137.781 Base-Backbone interact. energy: 0.960 local terms energy: -123.874442 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -501.689829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.689829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.374337 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -142.650 Base-Backbone interact. energy: 0.699 local terms energy: -128.333566 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -609.562928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.562928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.654812 (E_RNA) where: Base-Base interactions energy: -440.947 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.000 local terms energy: -168.707299 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.530 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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -600.634727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.279934 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.218 local terms energy: -165.190520 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -49.605 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: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -594.751915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.751915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883277 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.001 local terms energy: -155.952964 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -593.720769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.720769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.122194 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.005 local terms energy: -153.709721 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -577.585787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.585787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866359 (E_RNA) where: Base-Base interactions energy: -432.315 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.331 local terms energy: -145.220318 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -584.664790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.864797 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.221 local terms energy: -155.980940 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.669 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: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -576.022975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.022975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229825 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.001 local terms energy: -151.910310 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -516.430566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.430566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.844338 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.693 local terms energy: -130.856473 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -39.896 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: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -520.846901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.846901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.020646 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -143.131 Base-Backbone interact. energy: 4.263 local terms energy: -133.030465 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -476.398465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.398465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671197 (E_RNA) where: Base-Base interactions energy: -355.876 where: short stacking energy: -128.816 Base-Backbone interact. energy: 0.645 local terms energy: -126.439843 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -37.795 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: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -608.046145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.046145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360701 (E_RNA) where: Base-Base interactions energy: -442.373 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.010 local terms energy: -165.977532 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -52.766 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: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -607.110632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.933333 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.280 local terms energy: -166.144930 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.168 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -597.040183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282267 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.000 local terms energy: -162.057238 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -591.358620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849110 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.123 local terms energy: -157.973708 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -52.056 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -581.691355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.691355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.184776 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.003 local terms energy: -160.686506 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -575.442087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.442087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.612383 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.003 local terms energy: -150.302389 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -43.275 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: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -574.547792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.768872 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.001 local terms energy: -145.295040 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -51.388 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: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -499.104874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.104874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.826429 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -139.268 Base-Backbone interact. energy: 3.341 local terms energy: -122.696549 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -39.326 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: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -529.144261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.144261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.402289 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -145.040 Base-Backbone interact. energy: -0.479 local terms energy: -131.907376 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -483.515484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.515484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.839841 (E_RNA) where: Base-Base interactions energy: -357.101 where: short stacking energy: -138.161 Base-Backbone interact. energy: 4.738 local terms energy: -135.477100 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -37.701 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: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -614.290457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.290457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.408287 (E_RNA) where: Base-Base interactions energy: -450.278 where: short stacking energy: -177.068 Base-Backbone interact. energy: 0.425 local terms energy: -164.555056 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -50.505 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -610.583985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.583985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.865602 (E_RNA) where: Base-Base interactions energy: -448.698 where: short stacking energy: -175.453 Base-Backbone interact. energy: -0.004 local terms energy: -162.162898 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -51.977 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -593.207259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423661 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.000 local terms energy: -156.195948 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.158 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -586.270360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.270360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283252 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.002 local terms energy: -148.455785 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.391 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: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -590.419670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.659880 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.123 local terms energy: -158.081244 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.695 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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -564.652136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.652136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914326 (E_RNA) where: Base-Base interactions energy: -419.023 where: short stacking energy: -160.986 Base-Backbone interact. energy: 0.386 local terms energy: -146.277384 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -569.713765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.713765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968450 (E_RNA) where: Base-Base interactions energy: -437.751 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.001 local terms energy: -132.216839 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -530.656216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.656216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442090 (E_RNA) where: Base-Base interactions energy: -401.262 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.276 local terms energy: -130.939939 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -480.534629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.534629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.600277 (E_RNA) where: Base-Base interactions energy: -357.918 where: short stacking energy: -139.589 Base-Backbone interact. energy: 1.254 local terms energy: -125.935942 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -486.418853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.418853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.138523 (E_RNA) where: Base-Base interactions energy: -367.504 where: short stacking energy: -135.477 Base-Backbone interact. energy: 1.150 local terms energy: -120.783575 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -36.181 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.562531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.562531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.770421 (E_RNA) where: Base-Base interactions energy: -446.851 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.010 local terms energy: -160.909265 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -601.988543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.988543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.066596 (E_RNA) where: Base-Base interactions energy: -439.874 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.000 local terms energy: -162.192054 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -599.747484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.249867 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.000 local terms energy: -163.517845 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -596.112384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.112384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582388 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.001 local terms energy: -164.147342 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -570.913202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.913202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306257 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.014 local terms energy: -149.202667 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -575.017324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.017324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509553 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.052 local terms energy: -156.953563 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -581.212176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.452641 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.000 local terms energy: -154.894655 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -526.203223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.203223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.455208 (E_RNA) where: Base-Base interactions energy: -392.606 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.149 local terms energy: -135.364256 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -501.908850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.908850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.194904 (E_RNA) where: Base-Base interactions energy: -363.197 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.606 local terms energy: -142.392314 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 4.286 (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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -488.932804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.932804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.504136 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -132.463 Base-Backbone interact. energy: 4.137 local terms energy: -125.747390 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -41.482 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: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -603.730034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.730034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813943 (E_RNA) where: Base-Base interactions energy: -446.570 where: short stacking energy: -175.219 Base-Backbone interact. energy: 0.011 local terms energy: -157.254600 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -606.820700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.820700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.968062 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.001 local terms energy: -170.487501 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -52.220 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -597.963873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.963873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221976 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.001 local terms energy: -158.216513 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -578.547235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.547235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.883535 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.008 local terms energy: -146.211122 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.521 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -581.402402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.402402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.960429 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.001 local terms energy: -149.338729 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.405 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: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -583.597363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.798122 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.001 local terms energy: -159.741124 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -572.344091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.344091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741362 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.338 local terms energy: -149.166766 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -529.497008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.497008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.654792 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.564 local terms energy: -146.866224 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -493.082324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.082324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.897788 (E_RNA) where: Base-Base interactions energy: -365.507 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.771 local terms energy: -129.619140 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -484.590598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.590598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.511832 (E_RNA) where: Base-Base interactions energy: -349.848 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.124 local terms energy: -141.539375 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 6.921 (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: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -618.367211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.367211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.418568 (E_RNA) where: Base-Base interactions energy: -451.921 where: short stacking energy: -176.208 Base-Backbone interact. energy: -0.000 local terms energy: -166.497482 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -600.450218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.450218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017635 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.059 local terms energy: -167.406023 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -606.090640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199155 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.156 local terms energy: -164.199996 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -586.736065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.736065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.161518 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.001 local terms energy: -162.552741 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -46.673 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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -583.952942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.952942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215408 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.006 local terms energy: -154.219367 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -566.058045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314707 (E_RNA) where: Base-Base interactions energy: -427.296 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.002 local terms energy: -139.016735 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -570.802793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.802793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.943590 (E_RNA) where: Base-Base interactions energy: -423.646 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.001 local terms energy: -147.295908 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -540.042067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.042067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.380984 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -149.717 Base-Backbone interact. energy: -1.156 local terms energy: -139.911182 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -44.326 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: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -493.299690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.299690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.488373 (E_RNA) where: Base-Base interactions energy: -355.116 where: short stacking energy: -131.553 Base-Backbone interact. energy: 0.660 local terms energy: -141.033098 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -471.847142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.761444 (E_RNA) where: Base-Base interactions energy: -351.767 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.338 local terms energy: -123.656319 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -610.624795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.624795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.943657 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.001 local terms energy: -168.802436 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -48.671 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -600.886645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.886645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.026606 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.001 local terms energy: -164.613795 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -600.714576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164380 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.000 local terms energy: -166.354123 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -51.914 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -588.128626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.246229 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.000 local terms energy: -158.372228 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -48.942 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: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -570.664196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.839667 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.136 local terms energy: -137.845630 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -50.277 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -577.353913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.353913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679198 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.044 local terms energy: -145.674579 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -571.505353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.505353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.036822 (E_RNA) where: Base-Base interactions energy: -433.512 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.005 local terms energy: -138.519104 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -519.898435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.898435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.197978 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -140.324 Base-Backbone interact. energy: 0.121 local terms energy: -134.302193 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -40.569 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: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -537.600527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.600527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.777079 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.416 local terms energy: -134.509422 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -44.385 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: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -497.498244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.498244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.456000 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -138.160 Base-Backbone interact. energy: 1.507 local terms energy: -127.592816 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -40.405 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: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -611.275888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.484516 (E_RNA) where: Base-Base interactions energy: -446.617 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.090 local terms energy: -164.777350 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -51.744 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -599.983530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.156024 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.000 local terms energy: -165.487580 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -603.325337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.325337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585511 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.001 local terms energy: -162.206099 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -52.932 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -598.415105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792078 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.000 local terms energy: -163.317832 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -580.582582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885527 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.003 local terms energy: -153.706247 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -49.276 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -573.875993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.875993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.112828 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.000 local terms energy: -153.057577 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -518.313101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.313101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.212485 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -147.865 Base-Backbone interact. energy: 0.088 local terms energy: -127.732632 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -561.691225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.964046 (E_RNA) where: Base-Base interactions energy: -414.437 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.002 local terms energy: -147.525211 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -48.478 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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -537.161999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.161999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.293044 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -147.061 Base-Backbone interact. energy: -0.748 local terms energy: -138.367495 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -525.542542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.542542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.363352 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.593 local terms energy: -140.647170 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -623.700621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.700621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.033681 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -176.925 Base-Backbone interact. energy: -0.293 local terms energy: -176.884059 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -599.408688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.408688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596258 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.002 local terms energy: -157.838457 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -607.330631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.330631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.433696 (E_RNA) where: Base-Base interactions energy: -441.499 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.000 local terms energy: -165.934455 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -592.031824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083516 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.011 local terms energy: -158.489798 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.246 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: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -571.799734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.439182 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.001 local terms energy: -143.013427 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -48.626 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -592.658671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795659 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.001 local terms energy: -157.752826 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -47.723 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -538.491612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.491612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.846596 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -149.333 Base-Backbone interact. energy: 1.434 local terms energy: -150.010558 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -528.712545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.413071 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.700 local terms energy: -146.589936 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -555.819373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.819373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.561601 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.003 local terms energy: -145.351795 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.509 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: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -522.080525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.080525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.387311 (E_RNA) where: Base-Base interactions energy: -401.155 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.255 local terms energy: -120.977186 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -44.516 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: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -609.976477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.976477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.043719 (E_RNA) where: Base-Base interactions energy: -443.745 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.006 local terms energy: -166.293431 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -616.660171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.660171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.783848 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -174.278 Base-Backbone interact. energy: -0.000 local terms energy: -177.437943 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -51.931 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -592.801018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.801018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.077740 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.001 local terms energy: -159.919585 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.052 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: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -601.595148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.595148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782502 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.239 local terms energy: -163.469542 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -589.637342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.637342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804839 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.004 local terms energy: -153.595213 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -583.942367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.003052 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.015 local terms energy: -147.334176 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -49.884 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -532.070546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.070546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.563536 (E_RNA) where: Base-Base interactions energy: -389.567 where: short stacking energy: -143.346 Base-Backbone interact. energy: -0.011 local terms energy: -142.985983 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -525.128831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.128831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.800096 (E_RNA) where: Base-Base interactions energy: -392.547 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.254 local terms energy: -133.028545 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -569.286582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.472989 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.044 local terms energy: -155.802476 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -541.129468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.129468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.423040 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -151.279 Base-Backbone interact. energy: -1.250 local terms energy: -134.806881 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -41.300 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: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -613.097238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.097238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.347682 (E_RNA) where: Base-Base interactions energy: -443.831 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.002 local terms energy: -169.515083 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -606.321868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.321868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.636529 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.001 local terms energy: -167.518609 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -600.998089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.151064 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.279 local terms energy: -162.019599 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -589.989472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476668 (E_RNA) where: Base-Base interactions energy: -430.274 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.001 local terms energy: -160.365430 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -589.265115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335399 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -161.842 Base-Backbone interact. energy: 2.876 local terms energy: -156.527597 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -552.696658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.696658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.087374 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.289 local terms energy: -139.453425 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -41.053 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: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -573.782074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.354356 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.002 local terms energy: -144.163503 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -560.094387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.203685 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.003 local terms energy: -141.054082 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -48.169 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -542.205347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.205347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415257 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.027 local terms energy: -139.534376 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -42.989 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: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -521.787289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.787289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.346439 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -146.422 Base-Backbone interact. energy: -1.247 local terms energy: -128.643089 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -605.123503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.123503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.326569 (E_RNA) where: Base-Base interactions energy: -444.737 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.000 local terms energy: -160.589593 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.801 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: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -603.371805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.371805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.537790 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.000 local terms energy: -160.847690 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -51.089 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: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -602.992407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.992407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.442447 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.003 local terms energy: -161.667474 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.488 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -587.851654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.851654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.330970 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.011 local terms energy: -161.201656 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -581.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339301 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.025 local terms energy: -151.647377 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -548.938462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.938462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.028455 (E_RNA) where: Base-Base interactions energy: -396.839 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.023 local terms energy: -152.166415 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -42.915 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: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -567.380752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.380752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.651216 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.004 local terms energy: -143.784534 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -555.162590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.162590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456299 (E_RNA) where: Base-Base interactions energy: -416.108 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.002 local terms energy: -139.346654 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.510 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -529.308319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.308319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.035931 (E_RNA) where: Base-Base interactions energy: -390.057 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.043 local terms energy: -139.935938 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -40.894 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: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -533.066567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.066567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.330584 (E_RNA) where: Base-Base interactions energy: -394.960 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.504 local terms energy: -137.867428 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -38.767 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -610.653815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.653815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.718955 (E_RNA) where: Base-Base interactions energy: -449.055 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.002 local terms energy: -161.661828 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -48.528 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: 165 Temperature: 0.950000 Total energy: -600.186117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.817774 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -172.417 Base-Backbone interact. energy: -0.005 local terms energy: -164.555368 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -51.001 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: 165 Temperature: 1.000000 Total energy: -600.275682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.275682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812659 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.001 local terms energy: -160.061843 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -585.710639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.850452 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.009 local terms energy: -160.025689 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -575.803918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.803918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346194 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.007 local terms energy: -146.067244 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -48.987 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: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -572.603310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.603310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.714972 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.010 local terms energy: -144.765424 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -547.453888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.453888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.749593 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.131 local terms energy: -136.459568 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -559.456398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.456398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831885 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.578 local terms energy: -139.973955 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.011 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -516.278350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.278350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.145114 (E_RNA) where: Base-Base interactions energy: -387.401 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.633 local terms energy: -129.111136 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -40.577 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: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -530.194108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.194108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.325383 (E_RNA) where: Base-Base interactions energy: -388.245 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.283 local terms energy: -141.964460 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -613.828154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.828154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.857466 (E_RNA) where: Base-Base interactions energy: -443.865 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.001 local terms energy: -169.991406 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -603.254318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.254318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.547494 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.000 local terms energy: -166.350938 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.644 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: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -600.771746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.771746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028206 (E_RNA) where: Base-Base interactions energy: -444.145 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.003 local terms energy: -156.880166 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.897 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: 166 Temperature: 1.050000 Total energy: -592.228705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.546999 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.005 local terms energy: -158.226275 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -580.902454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.902454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424910 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.002 local terms energy: -158.479408 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -570.194427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.194427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.705260 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.058 local terms energy: -147.646113 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -566.950035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.950035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.521998 (E_RNA) where: Base-Base interactions energy: -425.965 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -141.555798 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -551.243771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.243771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363179 (E_RNA) where: Base-Base interactions energy: -407.095 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.015 local terms energy: -144.253687 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -45.651 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: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -543.394048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.394048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.784010 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.893 local terms energy: -143.684907 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -514.751154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.751154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.305878 (E_RNA) where: Base-Base interactions energy: -383.288 where: short stacking energy: -141.076 Base-Backbone interact. energy: 0.185 local terms energy: -133.054318 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -611.792236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.792236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.841794 (E_RNA) where: Base-Base interactions energy: -452.510 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.001 local terms energy: -159.330742 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -605.654056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.654056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.837081 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.001 local terms energy: -172.265322 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -606.171680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.302876 (E_RNA) where: Base-Base interactions energy: -448.158 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.240 local terms energy: -157.905063 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -582.259862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.259862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.759292 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.274649 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -47.554 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: 167 Temperature: 1.100000 Total energy: -599.459787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.459787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678739 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.002 local terms energy: -162.375964 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.219 (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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -575.323329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.323329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.637644 (E_RNA) where: Base-Base interactions energy: -421.671 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.014 local terms energy: -153.952615 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -562.989606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.989606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.292121 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.012 local terms energy: -137.858568 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -541.183578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.183578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.918189 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -147.671 Base-Backbone interact. energy: -1.407 local terms energy: -139.727413 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -42.092 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: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -565.887241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.887241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.958652 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.002 local terms energy: -149.261995 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -46.987 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -541.157274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.157274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.890390 (E_RNA) where: Base-Base interactions energy: -395.078 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.096 local terms energy: -149.026601 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -616.304507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.304507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.355662 (E_RNA) where: Base-Base interactions energy: -457.325 where: short stacking energy: -177.151 Base-Backbone interact. energy: -0.009 local terms energy: -159.022104 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -602.692724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.692724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.020002 (E_RNA) where: Base-Base interactions energy: -440.568 where: short stacking energy: -174.702 Base-Backbone interact. energy: -0.003 local terms energy: -162.449724 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.051 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: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -586.537682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.537682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.754429 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.049 local terms energy: -156.457636 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -585.001947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.116616 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.009 local terms energy: -159.414458 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -573.480282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.632422 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.016 local terms energy: -152.103653 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -46.821 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: 168 Temperature: 1.150000 Total energy: -573.337341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.337341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.703778 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.002 local terms energy: -149.440816 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -556.163732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.163732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.582554 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.689 local terms energy: -145.082917 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -43.671 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: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -573.122700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275002 (E_RNA) where: Base-Base interactions energy: -417.489 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.283 local terms energy: -155.503149 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.951 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: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -544.355685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.355685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.898326 (E_RNA) where: Base-Base interactions energy: -401.754 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.019 local terms energy: -143.125130 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -48.233 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -531.207467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.320464 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.003 local terms energy: -122.377565 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -46.567 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: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -603.718661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.718661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.082169 (E_RNA) where: Base-Base interactions energy: -447.694 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.002 local terms energy: -156.386708 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -600.922477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.922477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.194191 (E_RNA) where: Base-Base interactions energy: -446.947 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.001 local terms energy: -154.748581 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: 0.272 (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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -598.921875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.921875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.282870 (E_RNA) where: Base-Base interactions energy: -432.930 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.124 local terms energy: -166.228678 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -584.596662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.228552 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.011 local terms energy: -156.943323 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -51.072 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -581.601418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.601418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651796 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.033 local terms energy: -150.036390 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -576.170487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.293814 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.025 local terms energy: -155.992454 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.116 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: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -553.067292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.414757 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.984 local terms energy: -149.503329 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -564.435851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.435851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073143 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.001 local terms energy: -144.177406 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.591 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: 169 Temperature: 1.300000 Total energy: -541.089444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.089444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.639496 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.001 local terms energy: -126.333020 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -531.635911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.635911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.109673 (E_RNA) where: Base-Base interactions energy: -404.159 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.002 local terms energy: -127.949582 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -45.244 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -608.790595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.991247 (E_RNA) where: Base-Base interactions energy: -447.639 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.000 local terms energy: -161.703183 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -600.400372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.400372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.657696 (E_RNA) where: Base-Base interactions energy: -441.875 where: short stacking energy: -175.086 Base-Backbone interact. energy: -0.001 local terms energy: -158.782420 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.796 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -589.072267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.072267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175816 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.041 local terms energy: -149.164196 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.444 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: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -596.282482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.282482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309947 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.241 local terms energy: -158.164090 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -51.267 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: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -590.447253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612302 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.148 local terms energy: -165.084883 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -49.332 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -573.773953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.773953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.381635 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.001 local terms energy: -146.853126 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -565.839171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143437 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.082 local terms energy: -145.704994 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -544.691116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.691116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344373 (E_RNA) where: Base-Base interactions energy: -395.214 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.921 local terms energy: -149.209300 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -44.439 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: 170 Temperature: 1.300000 Total energy: -550.140671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.140671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.462467 (E_RNA) where: Base-Base interactions energy: -421.491 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.006 local terms energy: -128.965846 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -48.813 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: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -519.541912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.541912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.082461 (E_RNA) where: Base-Base interactions energy: -396.754 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.079 local terms energy: -123.248825 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -44.421 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: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -608.558141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.558141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.753762 (E_RNA) where: Base-Base interactions energy: -447.876 where: short stacking energy: -174.144 Base-Backbone interact. energy: -0.001 local terms energy: -160.877356 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -600.335735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.335735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.677543 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.001 local terms energy: -160.290414 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -595.410628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.868189 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -160.100518 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -592.712281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.902229 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.001 local terms energy: -159.241018 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -582.441824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.487724 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.003 local terms energy: -155.059711 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -574.411775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.411775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.729914 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.007 local terms energy: -139.050768 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -565.470825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.470825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.777003 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.239 local terms energy: -141.487916 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -554.874368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.874368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.234652 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.600 local terms energy: -132.389625 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -535.829307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.829307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.284756 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -149.063 Base-Backbone interact. energy: 1.048 local terms energy: -140.847135 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -42.692 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -529.746415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.746415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.083274 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.004 local terms energy: -125.473217 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -48.340 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -603.467455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606933 (E_RNA) where: Base-Base interactions energy: -442.178 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.002 local terms energy: -161.426943 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -50.693 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: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -599.088312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.088312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.332785 (E_RNA) where: Base-Base interactions energy: -442.147 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.001 local terms energy: -157.184765 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.299 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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -592.597936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683219 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.000 local terms energy: -157.229778 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -47.291 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: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -601.554063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.554063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869635 (E_RNA) where: Base-Base interactions energy: -439.361 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.003 local terms energy: -162.505793 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -582.817218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018735 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.004 local terms energy: -146.136001 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -580.715661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.715661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797013 (E_RNA) where: Base-Base interactions energy: -428.754 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.003 local terms energy: -152.039647 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.656 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -567.455970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074076 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.001 local terms energy: -154.591763 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -51.246 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -550.414165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.637866 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.004 local terms energy: -128.179448 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -542.633752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.633752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.079041 (E_RNA) where: Base-Base interactions energy: -404.510 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.340 local terms energy: -138.228835 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -509.103040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.103040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.612544 (E_RNA) where: Base-Base interactions energy: -386.095 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.576 local terms energy: -122.941761 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -45.680 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -607.039061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.039061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.208827 (E_RNA) where: Base-Base interactions energy: -443.318 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.041 local terms energy: -163.849620 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -598.973552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.973552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106034 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.007 local terms energy: -164.520015 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -596.556466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.556466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872687 (E_RNA) where: Base-Base interactions energy: -444.004 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.005 local terms energy: -152.863684 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -591.929713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.929713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235284 (E_RNA) where: Base-Base interactions energy: -436.172 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.008 local terms energy: -156.055626 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -587.861153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134679 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.041 local terms energy: -160.625126 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -576.675782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778856 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.001 local terms energy: -151.990778 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -565.758315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.758315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.151809 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.011 local terms energy: -144.659792 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -545.826038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.826038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.080819 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.374 local terms energy: -133.083646 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -46.670 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: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -559.927766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.243932 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.595 local terms energy: -144.947602 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -533.575294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.575294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.424792 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.678 local terms energy: -135.760925 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -45.652 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -602.412709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.412709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.484770 (E_RNA) where: Base-Base interactions energy: -447.111 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.001 local terms energy: -155.372604 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -47.113 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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -608.278996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.278996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.452228 (E_RNA) where: Base-Base interactions energy: -448.431 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.123 local terms energy: -159.898320 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -592.418048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840652 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.001 local terms energy: -166.343595 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -51.007 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -587.367244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.367244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.757688 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.001 local terms energy: -151.450588 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -590.479191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.789078 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.004 local terms energy: -162.903079 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -582.384327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.384327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525774 (E_RNA) where: Base-Base interactions energy: -429.850 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.001 local terms energy: -152.675099 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.929 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -542.437913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.437913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.188401 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.327 local terms energy: -135.798356 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -561.377834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.377834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563021 (E_RNA) where: Base-Base interactions energy: -419.566 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.002 local terms energy: -141.994441 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.021 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: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -549.461123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.139628 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.158 local terms energy: -144.292825 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -523.279821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.279821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.059581 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.068 local terms energy: -130.550217 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -598.218903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.218903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.718055 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.000 local terms energy: -163.694012 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -599.267663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.267663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567722 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.012 local terms energy: -165.573515 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -586.718241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978832 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.001 local terms energy: -146.816573 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -47.903 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: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -593.843055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876417 (E_RNA) where: Base-Base interactions energy: -442.120 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.050 local terms energy: -151.706065 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -594.733561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.733561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.086413 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.002 local terms energy: -160.167781 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -542.826578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.826578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538283 (E_RNA) where: Base-Base interactions energy: -405.540 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.339 local terms energy: -137.659411 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -566.798032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.798032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.007817 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.002 local terms energy: -154.552044 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.538 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: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -559.812351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.812351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.940845 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.157 local terms energy: -143.078488 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -46.836 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -541.220997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.220997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.944601 (E_RNA) where: Base-Base interactions energy: -402.897 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.002 local terms energy: -139.496410 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -527.448423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.448423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.914033 (E_RNA) where: Base-Base interactions energy: -399.643 where: short stacking energy: -153.805 Base-Backbone interact. energy: 0.318 local terms energy: -128.589374 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -44.069 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -605.774356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.774356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.842877 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.122 local terms energy: -167.238947 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.567 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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -598.185988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.185988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.317027 (E_RNA) where: Base-Base interactions energy: -448.396 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.001 local terms energy: -149.919956 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -602.805218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.805218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.847104 (E_RNA) where: Base-Base interactions energy: -443.515 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.000 local terms energy: -159.331461 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -577.146135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348726 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.000 local terms energy: -145.119217 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -49.599 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: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -594.347797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.347797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.516378 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.001 local terms energy: -162.554283 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.361 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: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -560.135805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.135805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.978348 (E_RNA) where: Base-Base interactions energy: -414.609 where: short stacking energy: -158.801 Base-Backbone interact. energy: -1.186 local terms energy: -145.183938 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -43.581 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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -565.184786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.184786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.453454 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.001 local terms energy: -143.936732 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -568.362973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.362973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.516042 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.003 local terms energy: -146.589540 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -49.503 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: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -539.727794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.853801 (E_RNA) where: Base-Base interactions energy: -406.078 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.168 local terms energy: -133.607634 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -42.974 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -529.920140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.920140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.369624 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.003 local terms energy: -129.931897 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -607.782365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.782365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.031084 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.291 local terms energy: -170.432688 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -52.178 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: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -606.288582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.288582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.384561 (E_RNA) where: Base-Base interactions energy: -443.848 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.001 local terms energy: -162.535107 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -599.209772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.707428 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.059 local terms energy: -163.689163 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -577.122586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.122586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.414100 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.001 local terms energy: -152.268528 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -590.828349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.828349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951895 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.001 local terms energy: -154.135546 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -572.491845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.491845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.796761 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.001 local terms energy: -152.148015 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -546.435286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.435286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068300 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -161.879 Base-Backbone interact. energy: -1.297 local terms energy: -126.490353 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -43.798 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: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -566.351293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.351293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624904 (E_RNA) where: Base-Base interactions energy: -422.408 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.003 local terms energy: -144.213881 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -49.446 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: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -508.284857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.284857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.018869 (E_RNA) where: Base-Base interactions energy: -375.094 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.007 local terms energy: -133.917342 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -42.436 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -531.436982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.436982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.914076 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.002 local terms energy: -131.842296 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -48.350 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: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -619.191621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.191621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.367458 (E_RNA) where: Base-Base interactions energy: -453.685 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.005 local terms energy: -165.676588 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -608.829579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.829579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.923787 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.003 local terms energy: -169.275120 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -51.933 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: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -606.959364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.959364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.336216 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.001 local terms energy: -163.820597 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -593.151722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.680334 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.003 local terms energy: -162.564781 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -50.242 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -574.754630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.077965 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.000 local terms energy: -148.624401 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -585.205050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.205050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.310495 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.019 local terms energy: -155.191055 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -48.927 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -575.789051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.789051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131432 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.001 local terms energy: -149.844719 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -545.140542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.140542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.491848 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.258 local terms energy: -142.795591 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -43.355 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: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -545.196554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.196554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.351823 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -154.319 Base-Backbone interact. energy: -0.003 local terms energy: -146.288820 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -49.741 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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -496.536135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.536135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.804646 (E_RNA) where: Base-Base interactions energy: -372.487 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.231 local terms energy: -125.086683 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -36.518 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -615.658511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.658511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.739379 (E_RNA) where: Base-Base interactions energy: -453.106 where: short stacking energy: -176.117 Base-Backbone interact. energy: -0.000 local terms energy: -162.633157 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.947 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -610.432758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.432758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.756437 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.001 local terms energy: -167.427873 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -591.607167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886883 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.588 local terms energy: -167.031187 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.189 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -595.873000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120749 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.003 local terms energy: -162.276910 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -577.816425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.816425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145346 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.001 local terms energy: -150.702975 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -583.682960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.085665 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.000 local terms energy: -154.649330 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -569.068241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.068241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.265476 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -150.564 Base-Backbone interact. energy: -0.004 local terms energy: -157.106242 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -574.015274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.015274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.244237 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.001 local terms energy: -142.926878 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -48.830 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: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -546.258739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.258739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.698937 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.520 local terms energy: -139.960213 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -495.052990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.052990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.651067 (E_RNA) where: Base-Base interactions energy: -375.933 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.356 local terms energy: -119.361963 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -37.817 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: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -607.129493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.129493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225214 (E_RNA) where: Base-Base interactions energy: -445.429 where: short stacking energy: -172.351 Base-Backbone interact. energy: -0.000 local terms energy: -161.795579 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -599.254581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632724 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.001 local terms energy: -167.133489 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -593.064549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429772 (E_RNA) where: Base-Base interactions energy: -440.409 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.020 local terms energy: -153.000544 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -590.415388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.415388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599113 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -171.983 Base-Backbone interact. energy: -0.009 local terms energy: -149.190065 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -582.388812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.388812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774936 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.125 local terms energy: -154.288008 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -582.235487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.235487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470589 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.001 local terms energy: -147.883680 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -563.696588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.696588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241530 (E_RNA) where: Base-Base interactions energy: -416.148 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.043 local terms energy: -148.051253 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -558.004237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.004237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.429310 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.002 local terms energy: -141.582423 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -45.224 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -504.521379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.521379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.660103 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.126 local terms energy: -129.196011 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -518.924506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.924506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.156905 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -142.300 Base-Backbone interact. energy: 0.988 local terms energy: -127.735527 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -44.855 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: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -607.931419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.016795 (E_RNA) where: Base-Base interactions energy: -451.124 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.005 local terms energy: -156.888493 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.759 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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -603.552975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070351 (E_RNA) where: Base-Base interactions energy: -445.199 where: short stacking energy: -175.423 Base-Backbone interact. energy: -0.046 local terms energy: -158.825616 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -592.823147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.823147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237652 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.001 local terms energy: -154.803751 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -577.229427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.229427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.371817 (E_RNA) where: Base-Base interactions energy: -427.370 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.290 local terms energy: -149.712598 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -585.227172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.227172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.935653 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.001 local terms energy: -153.972015 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -589.011492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123193 (E_RNA) where: Base-Base interactions energy: -433.620 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.001 local terms energy: -155.501869 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -568.745981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.945472 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.003 local terms energy: -143.085297 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -571.335051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.335051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570460 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.003 local terms energy: -149.811326 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -49.210 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -521.735384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.735384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741339 (E_RNA) where: Base-Base interactions energy: -386.739 where: short stacking energy: -145.535 Base-Backbone interact. energy: -0.025 local terms energy: -135.977504 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -515.626225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.626225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.573530 (E_RNA) where: Base-Base interactions energy: -383.534 where: short stacking energy: -143.451 Base-Backbone interact. energy: 1.735 local terms energy: -134.774813 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -614.070501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.070501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.140479 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -174.733 Base-Backbone interact. energy: -0.001 local terms energy: -164.299089 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -604.045244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.045244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.358068 (E_RNA) where: Base-Base interactions energy: -447.595 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.002 local terms energy: -156.761602 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -49.748 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -595.059327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.059327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120552 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.001 local terms energy: -157.976904 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -51.224 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: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -580.586791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.764436 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.001 local terms energy: -152.408684 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -589.146397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.146397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292823 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.003 local terms energy: -149.506795 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -569.493664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.493664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759668 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.416 local terms energy: -142.933896 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -576.786651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.258823 (E_RNA) where: Base-Base interactions energy: -426.462 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.001 local terms energy: -150.796226 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -566.439553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.439553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.323919 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.011 local terms energy: -141.923706 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.805 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -529.735801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.735801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.113416 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.412 local terms energy: -122.686592 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -43.923 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -504.592651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.592651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.438334 (E_RNA) where: Base-Base interactions energy: -367.327 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.004 local terms energy: -139.107295 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -606.259472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.259472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.564932 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.003 local terms energy: -165.998816 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.432431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.432431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.521604 (E_RNA) where: Base-Base interactions energy: -443.358 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.124 local terms energy: -159.040070 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.060 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: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -595.759390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.811236 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.000 local terms energy: -153.523831 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.400 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -589.083222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.083222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181957 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -167.449 Base-Backbone interact. energy: 2.351 local terms energy: -153.131177 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -579.314390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.314390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.913678 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.403 local terms energy: -153.556570 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -577.127114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.127114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.467904 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.239 local terms energy: -153.284641 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -567.428316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.428316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.821858 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.002 local terms energy: -151.462134 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -544.048185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.048185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.141954 (E_RNA) where: Base-Base interactions energy: -406.416 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.397 local terms energy: -137.328786 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -40.570 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: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -550.108762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.108762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.349674 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.240 local terms energy: -134.022308 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -47.020 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: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -496.724467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.724467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.196975 (E_RNA) where: Base-Base interactions energy: -365.019 where: short stacking energy: -127.567 Base-Backbone interact. energy: 0.071 local terms energy: -132.249344 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -41.734 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -609.210466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.210466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.597724 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.043 local terms energy: -169.108040 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -604.107248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.445697 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.041 local terms energy: -169.024243 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -590.979987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142735 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.044 local terms energy: -152.383621 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -590.612922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.757447 (E_RNA) where: Base-Base interactions energy: -437.000 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.002 local terms energy: -153.755672 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -592.066712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.066712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285492 (E_RNA) where: Base-Base interactions energy: -434.738 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.293 local terms energy: -159.950775 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -585.322534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.322534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.879023 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.000 local terms energy: -160.366703 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.624 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: 184 Temperature: 1.200000 Total energy: -563.167680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.585523 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.893 local terms energy: -154.085125 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -551.934124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052846 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -155.500 Base-Backbone interact. energy: 0.973 local terms energy: -148.770893 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -47.533 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -556.982428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.982428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.473848 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.002 local terms energy: -129.669165 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.584 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: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -471.330002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.330002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.068902 (E_RNA) where: Base-Base interactions energy: -355.414 where: short stacking energy: -137.342 Base-Backbone interact. energy: 5.352 local terms energy: -123.007158 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -610.625908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.625908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.682195 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.259 local terms energy: -166.871613 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -604.206941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.280295 (E_RNA) where: Base-Base interactions energy: -445.164 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.001 local terms energy: -159.115017 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -585.236717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.236717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.425476 (E_RNA) where: Base-Base interactions energy: -429.500 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.011 local terms energy: -157.002555 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -600.655717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.655717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870758 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.001 local terms energy: -166.816778 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -576.781071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.781071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.203244 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.004 local terms energy: -145.295689 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -556.535168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.535168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.007747 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.200 local terms energy: -147.076894 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -570.493428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.493428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.984888 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -163.831 Base-Backbone interact. energy: 0.333 local terms energy: -161.399320 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -564.566889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.566889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.857971 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.001 local terms energy: -146.132221 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -48.388 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: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -556.989754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.989754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.247370 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.001 local terms energy: -137.110746 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -478.384104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.384104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.843075 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.560 local terms energy: -113.838222 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -615.946452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.946452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.048962 (E_RNA) where: Base-Base interactions energy: -452.661 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.000 local terms energy: -163.387639 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.392 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: 186 Temperature: 0.950000 Total energy: -608.215250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.215250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.406308 (E_RNA) where: Base-Base interactions energy: -442.815 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.056 local terms energy: -165.535732 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -596.959724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074529 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.042 local terms energy: -157.881524 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -577.951737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.951737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.540662 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.042 local terms energy: -151.247683 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -584.143221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.143221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.030940 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.001 local terms energy: -157.157641 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -555.499264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.499264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.072587 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -156.171 Base-Backbone interact. energy: 2.025 local terms energy: -146.117920 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -570.079976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.079976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475536 (E_RNA) where: Base-Base interactions energy: -415.418 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.003 local terms energy: -155.054960 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.356 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -572.580068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.568960 (E_RNA) where: Base-Base interactions energy: -424.787 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.157 local terms energy: -148.624916 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -558.684153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.684153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.915145 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.592 local terms energy: -138.605164 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -47.321 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -469.589716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.589716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.465418 (E_RNA) where: Base-Base interactions energy: -353.723 where: short stacking energy: -131.368 Base-Backbone interact. energy: 0.162 local terms energy: -117.965786 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -617.610152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.610152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.953924 (E_RNA) where: Base-Base interactions energy: -453.725 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.000 local terms energy: -164.228750 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -51.882 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -601.811416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.811416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891979 (E_RNA) where: Base-Base interactions energy: -440.936 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.003 local terms energy: -160.952482 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -600.617066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674335 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.002 local terms energy: -160.744084 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -51.804 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -596.102860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585356 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -163.015 Base-Backbone interact. energy: 0.384 local terms energy: -169.258751 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -577.515702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885537 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.004 local terms energy: -145.923219 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -579.335307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.492300 (E_RNA) where: Base-Base interactions energy: -424.278 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.002 local terms energy: -155.212539 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -554.207003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.207003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.435331 (E_RNA) where: Base-Base interactions energy: -412.687 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.080 local terms energy: -141.668843 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -559.769643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.769643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139438 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.001 local terms energy: -148.220818 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -552.889825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.937718 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.080 local terms energy: -143.493352 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -466.467212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.467212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.996695 (E_RNA) where: Base-Base interactions energy: -337.829 where: short stacking energy: -130.525 Base-Backbone interact. energy: 2.153 local terms energy: -136.319920 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -607.738363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.738363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.856444 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.007 local terms energy: -165.277563 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -605.154933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.154933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.416220 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.004 local terms energy: -158.806763 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.586 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: 188 Temperature: 1.000000 Total energy: -597.324640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.324640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468449 (E_RNA) where: Base-Base interactions energy: -439.410 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.165 local terms energy: -157.892975 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -594.570930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.570930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835725 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.005 local terms energy: -166.111793 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -585.574131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.574131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804885 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.001 local terms energy: -153.139069 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -581.857663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220927 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.001 local terms energy: -152.856479 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -579.463803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.463803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.821370 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.001 local terms energy: -147.907604 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -557.714353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.714353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.199600 (E_RNA) where: Base-Base interactions energy: -408.478 where: short stacking energy: -152.104 Base-Backbone interact. energy: -1.314 local terms energy: -148.407570 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -46.309 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: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -557.444929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.444929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.621134 (E_RNA) where: Base-Base interactions energy: -418.967 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.045 local terms energy: -138.609354 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -470.492556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.492556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.655090 (E_RNA) where: Base-Base interactions energy: -358.764 where: short stacking energy: -134.242 Base-Backbone interact. energy: 0.648 local terms energy: -115.539024 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.338 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: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -606.555124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.555124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.945998 (E_RNA) where: Base-Base interactions energy: -440.818 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.031 local terms energy: -166.096772 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -600.634285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762278 (E_RNA) where: Base-Base interactions energy: -448.076 where: short stacking energy: -177.131 Base-Backbone interact. energy: -0.001 local terms energy: -152.685225 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.948 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -600.278134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.278134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.534838 (E_RNA) where: Base-Base interactions energy: -428.510 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.000 local terms energy: -172.024265 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -595.281562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.281562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556855 (E_RNA) where: Base-Base interactions energy: -441.327 where: short stacking energy: -175.146 Base-Backbone interact. energy: -0.000 local terms energy: -154.229483 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -584.780579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.780579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.020665 (E_RNA) where: Base-Base interactions energy: -420.942 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.001 local terms energy: -164.077828 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.538 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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -574.847202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.847202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.953426 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.007 local terms energy: -145.307978 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -48.133 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: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -578.278714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623325 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.007 local terms energy: -144.434856 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -555.649004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.649004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.001316 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.024 local terms energy: -142.960327 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -518.693628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.693628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.278932 (E_RNA) where: Base-Base interactions energy: -388.657 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.044 local terms energy: -130.578762 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -44.200 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: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -463.108463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.108463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.681997 (E_RNA) where: Base-Base interactions energy: -358.547 where: short stacking energy: -139.156 Base-Backbone interact. energy: 2.465 local terms energy: -113.599961 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -613.537484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.537484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.719697 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.003 local terms energy: -171.886705 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -607.250821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.250821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.364220 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -173.228 Base-Backbone interact. energy: -0.001 local terms energy: -168.185041 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -604.265089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.265089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.528650 (E_RNA) where: Base-Base interactions energy: -444.392 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -160.136389 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.686 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: 190 Temperature: 1.050000 Total energy: -599.199943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.199943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.542485 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.033 local terms energy: -160.583954 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -49.741 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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -577.481745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.481745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832285 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.001 local terms energy: -144.107394 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -574.506158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.506158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.534409 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.001 local terms energy: -155.237822 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -569.611368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821452 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.013 local terms energy: -151.832626 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -49.736 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -585.112550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.112550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.566527 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.041 local terms energy: -159.405848 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.694 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: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -474.861428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.861428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.450101 (E_RNA) where: Base-Base interactions energy: -357.148 where: short stacking energy: -130.155 Base-Backbone interact. energy: -0.012 local terms energy: -124.289857 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -506.973687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.973687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.125679 (E_RNA) where: Base-Base interactions energy: -369.163 where: short stacking energy: -131.507 Base-Backbone interact. energy: -0.285 local terms energy: -138.240393 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -609.766360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.766360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775657 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.043 local terms energy: -169.030076 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -596.647402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.647402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.915289 (E_RNA) where: Base-Base interactions energy: -430.369 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.000 local terms energy: -166.545860 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -590.953266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105639 (E_RNA) where: Base-Base interactions energy: -436.292 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.046 local terms energy: -154.767097 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -586.237829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.237829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639742 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.000 local terms energy: -162.268890 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -47.364 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: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -579.516138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.035295 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.041 local terms energy: -160.242960 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -560.801708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.801708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.113529 (E_RNA) where: Base-Base interactions energy: -417.401 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.016 local terms energy: -143.696466 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -565.324185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.372127 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.002 local terms energy: -141.546001 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -559.070526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.070526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259567 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.282 local terms energy: -146.929812 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -464.529047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.529047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.869104 (E_RNA) where: Base-Base interactions energy: -349.984 where: short stacking energy: -134.586 Base-Backbone interact. energy: -0.292 local terms energy: -120.593101 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -525.247214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.247214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.518274 (E_RNA) where: Base-Base interactions energy: -397.568 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.081 local terms energy: -127.868607 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -45.556 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -610.400514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.400514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.703546 (E_RNA) where: Base-Base interactions energy: -443.642 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.001 local terms energy: -167.060422 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -53.214 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: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -601.583257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.583257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.784166 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -169.808 Base-Backbone interact. energy: -0.005 local terms energy: -162.231465 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.636 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -589.920618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404184 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.000 local terms energy: -165.590347 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.073 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: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -592.440095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.440095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.733995 (E_RNA) where: Base-Base interactions energy: -435.124 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.001 local terms energy: -157.609034 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -47.976 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -572.325943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.325943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.611900 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.491 local terms energy: -140.438770 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -45.105 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -578.805820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.805820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.360104 (E_RNA) where: Base-Base interactions energy: -427.933 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.001 local terms energy: -151.425971 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -50.688 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: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -572.476778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.476778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.701585 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.002 local terms energy: -148.804792 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -48.394 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: 192 Temperature: 1.250000 Total energy: -558.854854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.854854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.275671 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.165 local terms energy: -150.335399 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -537.725131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.725131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.467814 (E_RNA) where: Base-Base interactions energy: -398.006 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.102 local terms energy: -140.934085 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -451.997262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.997262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.008742 (E_RNA) where: Base-Base interactions energy: -342.611 where: short stacking energy: -130.221 Base-Backbone interact. energy: -0.369 local terms energy: -120.028745 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.309645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.309645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.641077 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.576 local terms energy: -167.491055 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -596.871606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.871606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.064454 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.002 local terms energy: -157.253333 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.311 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -600.644374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.644374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.766957 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.012 local terms energy: -157.826876 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -579.741620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.741620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.890622 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.013 local terms energy: -150.061235 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -587.827002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.827002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848877 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.006 local terms energy: -144.212419 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -51.570 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -580.319038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.319038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502517 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.002 local terms energy: -143.668127 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.062 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -576.347459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524048 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.004 local terms energy: -147.142656 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -50.679 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: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -548.286348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.286348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.691140 (E_RNA) where: Base-Base interactions energy: -406.262 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.018 local terms energy: -143.132046 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -557.877945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.877945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002793 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.015 local terms energy: -136.368823 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.956 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: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -476.143554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.143554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.999313 (E_RNA) where: Base-Base interactions energy: -353.729 where: short stacking energy: -133.781 Base-Backbone interact. energy: 1.039 local terms energy: -126.309078 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -608.036076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.036076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.607116 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.001 local terms energy: -173.619569 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -612.522554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.522554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.603672 (E_RNA) where: Base-Base interactions energy: -448.984 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.002 local terms energy: -165.383564 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -588.867081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.867081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090072 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.039 local terms energy: -159.724234 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -589.180772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.180772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.567894 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.004 local terms energy: -159.090931 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -582.820539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.820539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.007730 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.006 local terms energy: -159.343631 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -577.921319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.490578 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.002 local terms energy: -152.783926 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.959 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: 194 Temperature: 1.200000 Total energy: -577.370944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.370944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.493614 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.002 local terms energy: -155.120131 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -567.107047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.107047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251166 (E_RNA) where: Base-Base interactions energy: -420.484 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.002 local terms energy: -146.765022 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.624 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: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -556.824240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472049 (E_RNA) where: Base-Base interactions energy: -416.946 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.176 local terms energy: -140.349497 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -48.551 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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -480.515171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.515171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.640950 (E_RNA) where: Base-Base interactions energy: -356.494 where: short stacking energy: -133.143 Base-Backbone interact. energy: 3.411 local terms energy: -128.557104 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -37.581 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -604.164106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.164106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506403 (E_RNA) where: Base-Base interactions energy: -444.654 where: short stacking energy: -172.038 Base-Backbone interact. energy: -0.000 local terms energy: -159.852147 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -606.593769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.593769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.829514 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.042 local terms energy: -167.734481 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -596.396213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.704035 (E_RNA) where: Base-Base interactions energy: -440.069 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.024 local terms energy: -156.611276 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -588.587753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.587753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.775437 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.041 local terms energy: -153.726651 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -51.099 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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -576.837043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.837043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.965048 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.006 local terms energy: -159.072599 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -576.336912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.336912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.577157 (E_RNA) where: Base-Base interactions energy: -425.473 where: short stacking energy: -164.326 Base-Backbone interact. energy: 0.174 local terms energy: -151.590910 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -569.999588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.999588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.528857 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.002 local terms energy: -151.588569 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -559.126291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.126291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.721291 (E_RNA) where: Base-Base interactions energy: -419.815 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.003 local terms energy: -139.902850 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -559.930776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.274336 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.003 local terms energy: -149.286169 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.771 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -486.706738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.706738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.137080 (E_RNA) where: Base-Base interactions energy: -358.544 where: short stacking energy: -131.197 Base-Backbone interact. energy: 2.630 local terms energy: -133.222444 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -609.565342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.565342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.743474 (E_RNA) where: Base-Base interactions energy: -445.493 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.001 local terms energy: -164.249372 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.687 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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -605.566199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.566199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.804440 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.002 local terms energy: -165.003894 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -593.472812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.472812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.616720 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.010 local terms energy: -164.045997 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -589.632375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.804679 (E_RNA) where: Base-Base interactions energy: -436.851 where: short stacking energy: -174.352 Base-Backbone interact. energy: -0.009 local terms energy: -152.944616 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -46.441 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -587.594147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.594147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.841596 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.003 local terms energy: -152.164422 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -587.717788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.717788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.997685 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.003 local terms energy: -156.219827 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.590 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: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -561.290569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.290569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495776 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.034 local terms energy: -144.496701 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -570.871214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.871214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495593 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.002 local terms energy: -158.602697 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.997 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: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -552.284951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.284951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669099 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.048 local terms energy: -140.695640 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.566 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -483.604481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.604481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.380182 (E_RNA) where: Base-Base interactions energy: -368.195 where: short stacking energy: -133.238 Base-Backbone interact. energy: 0.620 local terms energy: -118.805981 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -612.390139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.390139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.639373 (E_RNA) where: Base-Base interactions energy: -450.086 where: short stacking energy: -175.549 Base-Backbone interact. energy: -0.003 local terms energy: -162.551178 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -51.948 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -607.768788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.768788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931449 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.786 local terms energy: -167.119126 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.475 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: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -592.113011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.113011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285555 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.025 local terms energy: -163.735191 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -52.750 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -590.798835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.265291 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.002 local terms energy: -153.546586 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -587.518863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.518863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.077633 (E_RNA) where: Base-Base interactions energy: -430.389 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.007 local terms energy: -157.681389 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.027 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: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -577.103855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.103855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406390 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.003 local terms energy: -145.807134 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -568.171363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.171363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762480 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.033 local terms energy: -147.721979 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -585.677926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.677926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028756 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.000 local terms energy: -156.493941 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -49.471 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -556.153067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.153067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.513468 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.157 local terms energy: -144.114458 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -463.657028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.657028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.628755 (E_RNA) where: Base-Base interactions energy: -354.338 where: short stacking energy: -130.800 Base-Backbone interact. energy: 0.032 local terms energy: -117.323150 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -594.255649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.255649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.667454 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.024 local terms energy: -159.942860 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.793 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -612.113346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.113346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.231416 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.122 local terms energy: -170.342063 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -587.583326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.955784 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.014 local terms energy: -162.054919 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -590.187941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490189 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.042 local terms energy: -150.831386 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -579.335245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188299 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.044 local terms energy: -154.943546 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -575.539289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.145004 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.005 local terms energy: -154.644117 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.348 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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -561.894418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.894418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252363 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.037 local terms energy: -143.279276 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -564.256707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444162 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.041 local terms energy: -151.040163 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -547.792783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.792783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.217703 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.002 local terms energy: -140.977062 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -492.393022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.393022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.011723 (E_RNA) where: Base-Base interactions energy: -355.242 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.186 local terms energy: -138.583544 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -39.575 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: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -608.379308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.717591 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.041 local terms energy: -165.403375 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -603.186326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.186326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.397892 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.001 local terms energy: -155.639913 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.052 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -593.318118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.318118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.538035 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.004 local terms energy: -156.398655 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.681623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885495 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.000 local terms energy: -151.532389 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.603 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: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -577.640033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.640033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163852 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.050 local terms energy: -149.884790 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -571.989540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.989540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.504006 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.051 local terms energy: -154.609402 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -568.460874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.460874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.774975 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.161 local terms energy: -137.749122 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -47.155 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -559.155844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.155844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.668617 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.003 local terms energy: -140.487008 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -48.915 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -555.242294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605186 (E_RNA) where: Base-Base interactions energy: -419.003 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.124 local terms energy: -136.478775 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -480.343247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.343247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.779152 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.033 local terms energy: -135.301482 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.067339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.067339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.166344 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.019 local terms energy: -165.740937 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.768 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -604.631874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.631874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722727 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.004 local terms energy: -168.176333 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -598.283402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.530666 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.001 local terms energy: -157.803775 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -586.469486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726854 (E_RNA) where: Base-Base interactions energy: -436.620 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.002 local terms energy: -150.105469 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -569.625283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.625283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131703 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.006 local terms energy: -142.910418 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -578.578364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.578364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.047503 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.009 local terms energy: -150.740112 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -582.487500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.487500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.845542 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.029 local terms energy: -159.758054 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -548.259481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.625942 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.210 local terms energy: -137.599633 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -551.668918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.668918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044702 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.014 local terms energy: -135.844238 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -465.228344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.228344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.866908 (E_RNA) where: Base-Base interactions energy: -340.026 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.037 local terms energy: -127.804046 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -34.828 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -611.915016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.915016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.112871 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -174.929 Base-Backbone interact. energy: -0.001 local terms energy: -169.246322 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -605.362959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.362959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.609153 (E_RNA) where: Base-Base interactions energy: -442.460 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.001 local terms energy: -163.148575 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -593.205884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532473 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.001 local terms energy: -161.492448 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -592.787400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.787400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.958841 (E_RNA) where: Base-Base interactions energy: -427.116 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.002 local terms energy: -165.841364 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -589.137442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241555 (E_RNA) where: Base-Base interactions energy: -443.754 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.014 local terms energy: -145.473621 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -50.697 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -579.812876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.906763 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.002 local terms energy: -152.130783 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -50.426 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: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -573.596974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.837987 (E_RNA) where: Base-Base interactions energy: -419.421 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.000 local terms energy: -154.416999 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -551.684244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.684244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.707387 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.002 local terms energy: -132.488892 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -558.135683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.135683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.582102 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.576 local terms energy: -138.982740 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -507.269662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.269662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.410334 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -140.750 Base-Backbone interact. energy: 1.891 local terms energy: -138.854673 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -40.566 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -608.678361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.678361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.833632 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.043 local terms energy: -162.935913 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -595.451870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.451870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.568760 (E_RNA) where: Base-Base interactions energy: -445.859 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.000 local terms energy: -150.719220 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -600.161313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.282139 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.002 local terms energy: -164.285244 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.206 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -595.629738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.629738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.774351 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.011 local terms energy: -163.802935 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -586.804369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.920940 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.002 local terms energy: -157.195499 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -576.914791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.914791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.228530 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.001 local terms energy: -151.287478 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -573.085891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.540085 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.002 local terms energy: -156.217445 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -544.380073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.021169 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.158 local terms energy: -138.372998 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -47.143 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: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -571.281645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.281645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.565417 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.001 local terms energy: -146.337267 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.942 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -505.872550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.872550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.240690 (E_RNA) where: Base-Base interactions energy: -378.111 where: short stacking energy: -137.642 Base-Backbone interact. energy: 1.063 local terms energy: -129.192511 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -40.623 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -616.502508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.502508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.662024 (E_RNA) where: Base-Base interactions energy: -448.714 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.131 local terms energy: -167.816753 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -610.901353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.077132 (E_RNA) where: Base-Base interactions energy: -447.216 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.002 local terms energy: -163.859275 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -52.168 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -597.674364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.674364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.930822 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.002 local terms energy: -162.954911 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -593.210605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.210605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.518124 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.001 local terms energy: -161.718884 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -51.947 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -581.511947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.511947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826589 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.238 local terms energy: -155.081955 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -569.391432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.391432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.679181 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.001 local terms energy: -145.243114 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -580.064296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310329 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.002 local terms energy: -152.689486 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -549.583797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.902982 (E_RNA) where: Base-Base interactions energy: -412.504 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.006 local terms energy: -137.393024 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -47.061 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: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -555.119120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.119120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.017622 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.000 local terms energy: -142.965711 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -479.960978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.960978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.772603 (E_RNA) where: Base-Base interactions energy: -361.531 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.056 local terms energy: -122.185726 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -607.607749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.755367 (E_RNA) where: Base-Base interactions energy: -447.049 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.001 local terms energy: -160.705701 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -51.145 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: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -599.295784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.295784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.625294 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.082 local terms energy: -166.418287 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -596.301897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708716 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.001 local terms energy: -154.390697 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -593.974637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.974637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268966 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.238 local terms energy: -158.476101 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.474 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -586.082721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.082721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.789478 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.157 local terms energy: -157.241841 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -582.633402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217177 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.009 local terms energy: -157.739692 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.762 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -542.724555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.724555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.049252 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.037 local terms energy: -136.446808 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -567.790994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.790994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.077966 (E_RNA) where: Base-Base interactions energy: -409.000 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.000 local terms energy: -159.078099 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -549.447538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.736066 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.001 local terms energy: -145.165603 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -485.437137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.437137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.885657 (E_RNA) where: Base-Base interactions energy: -367.403 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.097 local terms energy: -120.385712 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -609.153697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.153697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.404314 (E_RNA) where: Base-Base interactions energy: -446.595 where: short stacking energy: -176.274 Base-Backbone interact. energy: -0.587 local terms energy: -162.221930 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -602.824734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.824734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.918438 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.423 local terms energy: -164.262010 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.497 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -586.328478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.328478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708675 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.003 local terms energy: -153.610796 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -595.814395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.814395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871137 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.002 local terms energy: -163.538901 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -589.921435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.146206 (E_RNA) where: Base-Base interactions energy: -434.135 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.001 local terms energy: -156.858204 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -565.441986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.441986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101910 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.004 local terms energy: -153.576017 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -575.897685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.897685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.348575 (E_RNA) where: Base-Base interactions energy: -423.709 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.003 local terms energy: -152.636150 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -570.387979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.678552 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.002 local terms energy: -145.764635 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -51.147 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: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -543.794864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.794864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.036690 (E_RNA) where: Base-Base interactions energy: -403.609 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.007 local terms energy: -140.420591 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -492.302259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.302259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.774438 (E_RNA) where: Base-Base interactions energy: -356.861 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.286 local terms energy: -140.628112 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -611.516508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.516508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.844512 (E_RNA) where: Base-Base interactions energy: -443.466 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.002 local terms energy: -168.375773 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -611.797514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.797514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.937075 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.001 local terms energy: -167.855613 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -596.650244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.650244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.987122 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.002 local terms energy: -157.474866 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -587.595248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.595248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855611 (E_RNA) where: Base-Base interactions energy: -432.033 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.000 local terms energy: -157.208198 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -598.101835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475418 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -174.415 Base-Backbone interact. energy: -0.289 local terms energy: -152.866812 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -568.151029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.151029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.328696 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.077 local terms energy: -150.921103 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -47.125 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: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -569.536695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.536695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.122670 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.010 local terms energy: -152.904935 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -574.994590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.994590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.367471 (E_RNA) where: Base-Base interactions energy: -425.958 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.001 local terms energy: -149.408138 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.536 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -536.996134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.996134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.161051 (E_RNA) where: Base-Base interactions energy: -403.580 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.002 local terms energy: -133.578510 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -489.406806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.406806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.718154 (E_RNA) where: Base-Base interactions energy: -369.082 where: short stacking energy: -139.698 Base-Backbone interact. energy: 0.580 local terms energy: -121.215530 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -40.299 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -610.119069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.119069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.192847 (E_RNA) where: Base-Base interactions energy: -445.392 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.024 local terms energy: -164.777628 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -50.310 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: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -601.787998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.787998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156255 (E_RNA) where: Base-Base interactions energy: -442.407 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.290 local terms energy: -159.657925 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -599.230721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.230721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.518125 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.000 local terms energy: -161.391452 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.612 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -588.401377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.608952 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -163.014 Base-Backbone interact. energy: 0.935 local terms energy: -163.956395 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -574.059784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.059784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.479774 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.001 local terms energy: -146.084303 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -579.333676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.333676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776563 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.011 local terms energy: -155.688201 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -557.904132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.111409 (E_RNA) where: Base-Base interactions energy: -420.621 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.019 local terms energy: -137.471260 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -575.482781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.599459 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.043 local terms energy: -153.264043 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -47.352 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -564.736377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.778080 (E_RNA) where: Base-Base interactions energy: -402.840 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.588 local terms energy: -162.349355 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -47.787 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: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -495.258371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.258371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.115268 (E_RNA) where: Base-Base interactions energy: -374.263 where: short stacking energy: -135.092 Base-Backbone interact. energy: 0.477 local terms energy: -122.329348 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -39.517 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -606.978706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.038158 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.001 local terms energy: -164.413666 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -601.425180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.425180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.865329 (E_RNA) where: Base-Base interactions energy: -442.553 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.000 local terms energy: -159.312497 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -49.933 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -601.267856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.267856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523429 (E_RNA) where: Base-Base interactions energy: -437.046 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.212 local terms energy: -164.265918 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -52.800 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: -584.991339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.991339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202980 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.002 local terms energy: -153.737200 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -586.081305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.081305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498376 (E_RNA) where: Base-Base interactions energy: -431.890 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.000 local terms energy: -154.608032 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -50.779 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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -583.837809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.837809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736743 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.159 local terms energy: -156.445273 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -581.138434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.138434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270745 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.003 local terms energy: -156.010726 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.360 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: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -563.953758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.285598 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.540 local terms energy: -146.597751 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -555.483524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.483524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.380935 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.012 local terms energy: -141.376494 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -506.816999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.816999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.241672 (E_RNA) where: Base-Base interactions energy: -377.783 where: short stacking energy: -134.209 Base-Backbone interact. energy: 2.109 local terms energy: -131.567723 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -37.823 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.680995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.680995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.857823 (E_RNA) where: Base-Base interactions energy: -448.527 where: short stacking energy: -177.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.330068 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -600.186261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284310 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.239 local terms energy: -164.318318 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -605.511054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.511054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.596368 (E_RNA) where: Base-Base interactions energy: -441.834 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.000 local terms energy: -163.761856 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -51.272 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -605.384810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.384810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.743241 (E_RNA) where: Base-Base interactions energy: -441.538 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.000 local terms energy: -164.205262 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.930 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -610.448002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.448002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586418 (E_RNA) where: Base-Base interactions energy: -448.854 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.001 local terms energy: -161.731959 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.256 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: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -582.013923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.065796 (E_RNA) where: Base-Base interactions energy: -434.158 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.023 local terms energy: -147.884627 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -48.910 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: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -566.202048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.202048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010661 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.002 local terms energy: -141.999304 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -47.901 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: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -554.936025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.936025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456222 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.289 local terms energy: -145.609050 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -548.051457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.051457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.859874 (E_RNA) where: Base-Base interactions energy: -410.576 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.001 local terms energy: -138.283498 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -47.501 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: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -471.402065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.402065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.968170 (E_RNA) where: Base-Base interactions energy: -348.465 where: short stacking energy: -126.351 Base-Backbone interact. energy: 6.129 local terms energy: -130.631754 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -608.663943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.753269 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.000 local terms energy: -165.130805 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -610.077382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.077382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.496292 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -175.307 Base-Backbone interact. energy: -0.242 local terms energy: -170.609239 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -52.540 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -599.205935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.205935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.486957 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.001 local terms energy: -161.093755 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -592.765433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139074 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.001 local terms energy: -167.845217 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.427 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: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -593.120091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337117 (E_RNA) where: Base-Base interactions energy: -434.939 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -158.396822 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -50.375 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: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -591.184283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.412437 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.001 local terms energy: -154.486514 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -557.162938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.582802 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.001 local terms energy: -144.710825 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -48.748 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: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -573.654185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955963 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.000 local terms energy: -151.380012 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -46.733 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -485.937192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.937192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.001344 (E_RNA) where: Base-Base interactions energy: -356.254 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.245 local terms energy: -131.502524 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -540.238409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.238409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520414 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.008 local terms energy: -129.961273 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.066 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -608.638246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.638246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.658575 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.001 local terms energy: -164.807176 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -603.916002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.358976 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.001 local terms energy: -166.412229 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.677 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -597.368157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.423561 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.239 local terms energy: -166.412103 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -586.063220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.465327 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.001 local terms energy: -160.304749 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -585.283251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.283251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803108 (E_RNA) where: Base-Base interactions energy: -430.401 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.015 local terms energy: -155.386731 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -581.856029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.937172 (E_RNA) where: Base-Base interactions energy: -430.778 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.038 local terms energy: -151.121491 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.021 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -555.713764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.713764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030524 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.166 local terms energy: -144.000440 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -499.323021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.323021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.845231 (E_RNA) where: Base-Base interactions energy: -371.957 where: short stacking energy: -136.608 Base-Backbone interact. energy: 2.928 local terms energy: -131.816004 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -36.562 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: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -556.651083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.651083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.792982 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.014 local terms energy: -136.583961 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -541.520924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964895 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.011 local terms energy: -141.084700 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.979 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -614.664559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.664559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.973088 (E_RNA) where: Base-Base interactions energy: -440.794 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.007 local terms energy: -174.172607 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -608.391880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.391880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524606 (E_RNA) where: Base-Base interactions energy: -442.200 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.003 local terms energy: -166.321592 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -594.109486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225220 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.002 local terms energy: -161.453567 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -587.660514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.660514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015197 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.003 local terms energy: -157.784831 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.550 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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -573.493418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.493418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002362 (E_RNA) where: Base-Base interactions energy: -417.591 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.002 local terms energy: -156.409046 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.789 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: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -576.602247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.602247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024503 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.001 local terms energy: -146.499183 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -569.892422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.140044 (E_RNA) where: Base-Base interactions energy: -416.052 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.001 local terms energy: -154.443279 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -514.532315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.532315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.424221 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.176 local terms energy: -138.798081 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -550.637458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.637458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223297 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.010 local terms energy: -141.927044 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -557.016693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.016693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.339732 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.001 local terms energy: -148.209718 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.097 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -610.099622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.099622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.578828 (E_RNA) where: Base-Base interactions energy: -444.581 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.012 local terms energy: -165.986149 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -51.056 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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -603.922968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930014 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.002 local terms energy: -168.008601 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.007 (S_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: 213 Temperature: 1.000000 Total energy: -601.755117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.755117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.111636 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -166.370 Base-Backbone interact. energy: 0.779 local terms energy: -175.630853 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -594.475928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.475928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.626011 (E_RNA) where: Base-Base interactions energy: -441.726 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.281 local terms energy: -152.619642 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.693 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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -587.236942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.236942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453831 (E_RNA) where: Base-Base interactions energy: -431.229 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.002 local terms energy: -156.223427 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.663 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -575.564684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760779 (E_RNA) where: Base-Base interactions energy: -432.419 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.002 local terms energy: -144.323311 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -578.141974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.343441 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.002 local terms energy: -152.652976 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -51.535 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: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -530.547846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.547846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.329033 (E_RNA) where: Base-Base interactions energy: -403.463 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.671 local terms energy: -127.195320 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -43.665 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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -507.192909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.192909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.853544 (E_RNA) where: Base-Base interactions energy: -374.316 where: short stacking energy: -135.697 Base-Backbone interact. energy: -0.313 local terms energy: -133.224018 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -40.645 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: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -544.127183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.127183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.285133 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.122 local terms energy: -131.305769 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -47.757 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -611.639524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.639524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.910236 (E_RNA) where: Base-Base interactions energy: -450.031 where: short stacking energy: -173.653 Base-Backbone interact. energy: -0.001 local terms energy: -161.877524 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -599.950552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.950552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102554 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.028 local terms energy: -163.363053 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -50.760 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -597.217319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.217319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.475659 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.001 local terms energy: -160.535545 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -603.631279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.725615 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.002 local terms energy: -166.161316 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -591.191679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.191679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.387579 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.002 local terms energy: -159.325375 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -572.174224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421120 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.016 local terms energy: -146.873661 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -580.682746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.682746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807435 (E_RNA) where: Base-Base interactions energy: -431.451 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.006 local terms energy: -149.350071 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -48.569 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: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -551.454805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.454805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.797197 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.004 local terms energy: -138.239311 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -49.508 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: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -511.017982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.017982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.617605 (E_RNA) where: Base-Base interactions energy: -373.485 where: short stacking energy: -142.027 Base-Backbone interact. energy: -0.001 local terms energy: -139.131296 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -519.574809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.574809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.703416 (E_RNA) where: Base-Base interactions energy: -393.474 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.297 local terms energy: -126.932782 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -612.752778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.752778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.915582 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -173.410 Base-Backbone interact. energy: -0.001 local terms energy: -169.091930 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -592.729762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.190763 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -174.038 Base-Backbone interact. energy: -0.003 local terms energy: -154.114877 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -603.310969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.310969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.560472 (E_RNA) where: Base-Base interactions energy: -450.530 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.002 local terms energy: -153.028866 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.886 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -596.338489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.338489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.462957 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.001 local terms energy: -163.057190 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -51.175 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: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -585.887957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.887957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.089618 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.004 local terms energy: -155.257080 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -576.411349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.411349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.971368 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.268 local terms energy: -152.632703 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -51.788 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -568.668667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.668667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.839867 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.002 local terms energy: -145.569600 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -47.310 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: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -557.804236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.292375 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.157 local terms energy: -143.927478 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -46.256 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: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -526.672843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.672843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.286396 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -144.907 Base-Backbone interact. energy: 0.713 local terms energy: -143.434333 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -43.024 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -539.520167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.520167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.897518 (E_RNA) where: Base-Base interactions energy: -401.822 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.006 local terms energy: -138.069926 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -47.103 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: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -607.827454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.827454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.119137 (E_RNA) where: Base-Base interactions energy: -436.641 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.006 local terms energy: -172.232232 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -589.414448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865597 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.002 local terms energy: -153.485419 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -46.345 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -596.052115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.052115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.170431 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.000 local terms energy: -161.350199 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.071 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: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -590.614992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.614992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771597 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.002 local terms energy: -162.762456 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -576.309211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.309211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592313 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.285 local terms energy: -150.934431 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -582.612481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.987699 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.003 local terms energy: -157.602838 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -51.022 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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -560.791240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.791240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.394975 (E_RNA) where: Base-Base interactions energy: -417.692 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.480 local terms energy: -143.223291 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -558.224074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.224074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.549329 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.003 local terms energy: -152.525040 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -49.464 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -555.870765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184508 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -135.588351 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.866 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: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -506.740568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.740568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.224775 (E_RNA) where: Base-Base interactions energy: -380.565 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.142 local terms energy: -126.518442 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -604.053475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.252540 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.001 local terms energy: -166.093120 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -603.586093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.586093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.992927 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.876 local terms energy: -158.847001 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -50.419 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -592.116585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.116585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178873 (E_RNA) where: Base-Base interactions energy: -442.674 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.001 local terms energy: -149.503312 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -584.760277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.760277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065092 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -168.375 Base-Backbone interact. energy: 0.529 local terms energy: -150.809637 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -591.727491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.727491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963157 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.006 local terms energy: -162.179560 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -51.599 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: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -571.061633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.061633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426323 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.006 local terms energy: -145.119493 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -48.901 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -571.719423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.719423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226238 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.003 local terms energy: -149.264771 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -48.395 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: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -566.026313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.275687 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.006 local terms energy: -150.229831 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.438 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -556.054750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.054750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220269 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.003 local terms energy: -144.534797 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -515.233246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.233246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.681613 (E_RNA) where: Base-Base interactions energy: -387.680 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.058 local terms energy: -129.344379 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -608.601938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.601938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.678233 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.003 local terms energy: -164.006010 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -51.588 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: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -607.005068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.005068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.156022 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.000 local terms energy: -163.741316 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.471 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: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -589.999367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.187286 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.010 local terms energy: -153.043889 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.501 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -586.556422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782570 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.007 local terms energy: -152.778021 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.510 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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -588.226848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734323 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.576 local terms energy: -164.050994 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -584.871097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.871097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231916 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.046 local terms energy: -161.987630 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -575.072797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.072797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395458 (E_RNA) where: Base-Base interactions energy: -426.945 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.021 local terms energy: -148.429624 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.759 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: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -546.457970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.457970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.016785 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.023 local terms energy: -133.574220 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -46.740 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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -555.918560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.918560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.200441 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.002 local terms energy: -136.475063 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -47.522 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -548.838522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.838522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.999194 (E_RNA) where: Base-Base interactions energy: -409.087 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.214 local terms energy: -139.698224 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -46.251 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: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -597.558435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856525 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.008 local terms energy: -157.034550 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -607.518803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.518803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.610431 (E_RNA) where: Base-Base interactions energy: -443.223 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.123 local terms energy: -164.263829 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -597.718382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.718382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875617 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.127 local terms energy: -156.044184 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -578.519266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.519266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.245561 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.302 local terms energy: -157.549659 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -585.998977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239696 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.001 local terms energy: -155.188779 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -587.720480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.720480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.921480 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -164.221 Base-Backbone interact. energy: 0.894 local terms energy: -156.306834 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -577.414356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.414356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516507 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.005 local terms energy: -164.115990 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -571.947073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.025052 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.001 local terms energy: -152.650987 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -565.714736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.714736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064338 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.002 local terms energy: -144.544131 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -541.841036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.841036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355381 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.001 local terms energy: -134.931085 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -44.872 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: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -609.228753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.228753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.451119 (E_RNA) where: Base-Base interactions energy: -445.096 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.001 local terms energy: -164.353625 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -607.086166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.086166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510689 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.325 local terms energy: -168.946449 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -598.899711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.960614 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.001 local terms energy: -161.848320 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.095 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: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -582.651023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788022 (E_RNA) where: Base-Base interactions energy: -429.195 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.001 local terms energy: -153.592010 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.193 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: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -587.027355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.027355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.440798 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.003 local terms energy: -158.090608 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.073 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -587.399023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.399023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.720948 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.003 local terms energy: -163.912119 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -51.953 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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -580.196336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.196336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447041 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -168.205 Base-Backbone interact. energy: 0.039 local terms energy: -141.416792 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -559.931297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.931297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.289381 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.004 local terms energy: -145.300512 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -551.459487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.459487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.676837 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.049 local terms energy: -142.396458 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -49.513 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: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -559.634540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.217920 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.001 local terms energy: -144.334205 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -604.933756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.933756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.001541 (E_RNA) where: Base-Base interactions energy: -443.848 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.000 local terms energy: -161.152866 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -46.650 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -602.555578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.555578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.764216 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.001 local terms energy: -159.630223 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -596.389352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.714344 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.002 local terms energy: -157.051098 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.231 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: 221 Temperature: 1.050000 Total energy: -589.950098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.950098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161483 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.001 local terms energy: -153.234516 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -576.811353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.811353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.486606 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.001 local terms energy: -153.529762 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -584.547652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.967325 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.005 local terms energy: -147.539728 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -48.600 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -573.222406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.695045 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.001 local terms energy: -146.087310 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -47.932 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: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -570.118152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.118152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.460362 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.042 local terms energy: -144.789655 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -48.735 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: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -563.608441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.608441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.002949 (E_RNA) where: Base-Base interactions energy: -413.983 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.006 local terms energy: -150.013918 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -49.636 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -550.770964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.770964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172727 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.281 local terms energy: -134.320642 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.557 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: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -607.184622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.184622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.399421 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.001 local terms energy: -161.639296 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -606.372235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.372235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.450531 (E_RNA) where: Base-Base interactions energy: -444.740 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.001 local terms energy: -161.709705 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -595.181438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.537803 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -171.594 Base-Backbone interact. energy: 0.424 local terms energy: -157.095780 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -593.180191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.180191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.441011 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.001 local terms energy: -157.545960 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.530 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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -583.107589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.232841 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.161 local terms energy: -157.152301 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -570.729216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.729216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182193 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.003 local terms energy: -153.962166 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -575.080321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.080321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209001 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.005 local terms energy: -137.560938 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -49.307 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: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -554.611745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.611745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.931879 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.004 local terms energy: -138.577007 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -47.325 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -560.962128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.962128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.381668 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.003 local terms energy: -147.499629 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -557.064411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.064411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.905663 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.001 local terms energy: -152.538138 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -46.742 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: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -606.498692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.498692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.649888 (E_RNA) where: Base-Base interactions energy: -443.814 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.001 local terms energy: -162.834838 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.116 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -595.493281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.493281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.805046 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.006 local terms energy: -164.547902 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -593.213403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.213403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.612014 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.000 local terms energy: -157.980860 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.325 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: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -597.507868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.770302 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.362 local terms energy: -169.813602 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -585.047181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.047181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.386465 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.001 local terms energy: -150.999831 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -570.731253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.731253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156414 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.001 local terms energy: -147.395279 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -567.477752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.477752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894682 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.134 local terms energy: -147.636791 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -566.031941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.228121 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.007 local terms energy: -145.597330 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -555.340370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.340370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.003800 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.002 local terms energy: -130.363839 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -565.465823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.465823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.660465 (E_RNA) where: Base-Base interactions energy: -418.127 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.042 local terms energy: -147.491330 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.450 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: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -605.886730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.886730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.085489 (E_RNA) where: Base-Base interactions energy: -447.008 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.041 local terms energy: -159.036063 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.381 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -594.913070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.913070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.105132 (E_RNA) where: Base-Base interactions energy: -441.795 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.003 local terms energy: -153.307300 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -595.988895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.988895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.295900 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.001 local terms energy: -154.234337 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -592.060234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.300412 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.056 local terms energy: -159.411410 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.079 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -584.525163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.525163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.957838 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.002 local terms energy: -157.660199 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.196 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -582.196623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527667 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.001 local terms energy: -151.968266 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -49.836 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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -571.226483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.226483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385695 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -160.482 Base-Backbone interact. energy: 0.481 local terms energy: -143.183670 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.692 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -552.245905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.245905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330007 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.016 local terms energy: -132.699489 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -563.153741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.153741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302616 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.001 local terms energy: -140.481390 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -47.900 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: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -545.508111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.508111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.692483 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.217 local terms energy: -137.908539 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -43.950 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: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -609.269211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.427568 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.001 local terms energy: -165.566326 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -50.159 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -606.337275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.337275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.485298 (E_RNA) where: Base-Base interactions energy: -449.880 where: short stacking energy: -179.317 Base-Backbone interact. energy: -0.124 local terms energy: -156.481525 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -599.026668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.026668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.231264 (E_RNA) where: Base-Base interactions energy: -445.273 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.004 local terms energy: -153.954542 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -48.362 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: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -585.610895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.610895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206037 (E_RNA) where: Base-Base interactions energy: -430.364 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.095 local terms energy: -155.747774 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -588.632728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888472 (E_RNA) where: Base-Base interactions energy: -430.034 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.000 local terms energy: -158.854126 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -577.161658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389451 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.005 local terms energy: -152.161647 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -575.176304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.176304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.412509 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.002 local terms energy: -157.736702 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.970 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: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -566.525260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.525260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468463 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.412 local terms energy: -154.366753 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.246 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -559.401151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.401151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.115129 (E_RNA) where: Base-Base interactions energy: -415.550 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.003 local terms energy: -146.000810 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -541.537782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.537782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.051147 (E_RNA) where: Base-Base interactions energy: -404.271 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.001 local terms energy: -137.778745 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -603.473627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.586045 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.123 local terms energy: -159.781968 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -605.041220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.041220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274744 (E_RNA) where: Base-Base interactions energy: -442.830 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.042 local terms energy: -162.402815 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -583.979438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.161929 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.004 local terms energy: -149.239418 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -590.086996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.163220 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.041 local terms energy: -153.746307 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.478 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -578.381726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.381726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.715463 (E_RNA) where: Base-Base interactions energy: -436.030 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.001 local terms energy: -142.684257 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -586.800601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.800601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092167 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.004 local terms energy: -144.587944 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.834 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -567.022403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.022403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.207211 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.043 local terms energy: -143.732033 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.263 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: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -560.182964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.405943 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.001 local terms energy: -153.258952 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -547.483909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.483909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.193783 (E_RNA) where: Base-Base interactions energy: -411.847 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.617 local terms energy: -136.237059 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -535.737232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035638 (E_RNA) where: Base-Base interactions energy: -403.248 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.002 local terms energy: -132.785622 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -46.050 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -604.695915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.695915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002714 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.004 local terms energy: -162.349439 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -600.754896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.754896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.816058 (E_RNA) where: Base-Base interactions energy: -442.820 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.001 local terms energy: -157.995526 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -606.011728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.011728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.454441 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.001 local terms energy: -170.538427 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -51.689 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -595.668465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.668465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.135028 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.000 local terms energy: -167.053762 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -583.919434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.919434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.026149 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.004 local terms energy: -150.905435 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -48.285 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: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -581.644824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.644824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748361 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.094 local terms energy: -154.998282 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -49.792 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -569.490478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.490478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.802734 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.005 local terms energy: -155.781238 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.108 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -557.458692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.458692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.910079 (E_RNA) where: Base-Base interactions energy: -404.940 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.067 local terms energy: -155.202244 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -563.370239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.370239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.761399 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.002 local terms energy: -140.205651 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -533.705204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.705204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982988 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.306 local terms energy: -127.307187 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -46.238 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -606.747356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782570 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.000 local terms energy: -163.386296 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -594.196385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432397 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.017 local terms energy: -160.082650 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -597.179207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366707 (E_RNA) where: Base-Base interactions energy: -432.652 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.123 local terms energy: -164.592306 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.840 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -593.574561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.574561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174281 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.001 local terms energy: -157.798774 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -52.313 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: 228 Temperature: 1.100000 Total energy: -580.801973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.801973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.174524 (E_RNA) where: Base-Base interactions energy: -431.542 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.574 local terms energy: -149.058114 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -576.706533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.706533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847344 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.130 local terms energy: -150.235551 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -48.754 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -560.151238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.151238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.452022 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.010 local terms energy: -148.692526 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -572.281245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.281245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.592749 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -162.630 Base-Backbone interact. energy: 0.113 local terms energy: -157.455856 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -556.441274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.441274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898777 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.003 local terms energy: -135.381488 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -545.553606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.553606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.203066 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.002 local terms energy: -138.909970 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -46.694 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.214731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.214731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.318709 (E_RNA) where: Base-Base interactions energy: -444.364 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.004 local terms energy: -159.950428 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.870 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: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -606.003973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.003973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.350518 (E_RNA) where: Base-Base interactions energy: -445.293 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.013 local terms energy: -161.045040 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -598.701918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.701918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812699 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -173.896 Base-Backbone interact. energy: -0.127 local terms energy: -158.937111 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -591.529300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955632 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.000 local terms energy: -157.426444 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -594.453967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557708 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.001 local terms energy: -156.317612 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -48.623 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: 229 Temperature: 1.150000 Total energy: -569.974539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.974539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384244 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.168 local terms energy: -149.505187 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -574.427591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.427591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.469899 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.009 local terms energy: -147.368421 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.143 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -557.330358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592921 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.008 local terms energy: -142.335452 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -555.578796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.578796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071917 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.332 local terms energy: -147.635131 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.901 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: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -551.242949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.918468 (E_RNA) where: Base-Base interactions energy: -410.948 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.002 local terms energy: -140.968957 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -46.958 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -605.396896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.396896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.681783 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.002 local terms energy: -166.943212 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -52.389 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -603.531439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.531439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.703074 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.000 local terms energy: -163.468763 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -594.071305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.071305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144557 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.084 local terms energy: -159.533888 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -587.201573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.201573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254388 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.001 local terms energy: -154.988689 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -581.547786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.135640 (E_RNA) where: Base-Base interactions energy: -425.825 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.002 local terms energy: -157.101689 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -580.813908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.249874 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.133 local terms energy: -143.737592 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -570.085575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.085575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.827345 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.005 local terms energy: -146.189169 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.715 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: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -577.654674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.654674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.236490 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.011 local terms energy: -150.376775 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.852 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: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -554.684808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.684808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164821 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.002 local terms energy: -144.715539 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -48.790 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -557.153314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.153314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362853 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.001 local terms energy: -141.043463 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -47.647 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -603.470155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.470155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.518347 (E_RNA) where: Base-Base interactions energy: -443.904 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.004 local terms energy: -159.610417 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -615.037746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.037746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.406063 (E_RNA) where: Base-Base interactions energy: -452.736 where: short stacking energy: -176.537 Base-Backbone interact. energy: -0.003 local terms energy: -162.667024 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -51.660 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -603.299009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.299009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428899 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.001 local terms energy: -167.544706 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -585.766380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.766380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118853 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.212 local terms energy: -158.028723 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.396 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: 231 Temperature: 1.100000 Total energy: -582.254920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621607 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.002 local terms energy: -151.954260 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -580.439086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949676 (E_RNA) where: Base-Base interactions energy: -430.410 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.281 local terms energy: -150.259256 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -582.760284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.082683 (E_RNA) where: Base-Base interactions energy: -425.754 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.041 local terms energy: -157.287554 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.420 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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -558.921710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.289701 (E_RNA) where: Base-Base interactions energy: -423.076 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.048 local terms energy: -136.165595 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -48.142 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -558.284999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.284999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.910053 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.004 local terms energy: -135.891619 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -49.104 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: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -561.448619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.448619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.796239 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.000 local terms energy: -146.708361 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -50.073 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -605.385181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.385181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.605586 (E_RNA) where: Base-Base interactions energy: -449.224 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.007 local terms energy: -156.375395 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.742 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -600.714557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.983908 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.001 local terms energy: -162.072467 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -50.160 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -596.655955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.655955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814557 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.124 local terms energy: -165.725972 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -51.895 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -597.555998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.100657 (E_RNA) where: Base-Base interactions energy: -432.197 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.042 local terms energy: -165.862329 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -582.070460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.070460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282569 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.038 local terms energy: -154.357643 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -569.036094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.036094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652786 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.002 local terms energy: -139.459736 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -561.603280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.603280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.923937 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.001 local terms energy: -149.934261 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -561.659678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.659678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758515 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.001 local terms energy: -138.480411 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -569.804760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.804760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.042609 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.001 local terms energy: -146.651206 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -48.991 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -561.993765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.993765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.251954 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -159.793 Base-Backbone interact. energy: 1.393 local terms energy: -142.564285 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -607.658729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.658729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901647 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.002 local terms energy: -166.300583 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -47.314 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -604.920510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.920510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.162557 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.042 local terms energy: -164.478556 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -50.254 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: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -601.454490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.454490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.639230 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.001 local terms energy: -162.038666 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -602.866635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.866635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.161359 (E_RNA) where: Base-Base interactions energy: -441.871 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.002 local terms energy: -161.287474 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -574.520242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.520242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.004427 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.279 local terms energy: -149.529817 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -578.063346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.063346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455458 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.789 local terms energy: -154.323654 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -559.023890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.023890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.220510 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.008 local terms energy: -146.146210 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -570.888129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.888129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092359 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.003 local terms energy: -139.196574 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -566.792994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.182699 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.001 local terms energy: -147.651696 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -544.020467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.020467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427465 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.002 local terms energy: -137.323811 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -49.335 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -618.802374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.802374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.953181 (E_RNA) where: Base-Base interactions energy: -450.817 where: short stacking energy: -177.375 Base-Backbone interact. energy: -0.002 local terms energy: -168.134363 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -50.414 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -601.064549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.064549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356892 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -172.064 Base-Backbone interact. energy: -0.001 local terms energy: -162.822550 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -594.633625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.451814 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.000 local terms energy: -158.768295 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -595.012804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.012804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191144 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.001 local terms energy: -164.602077 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -584.726797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.726797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131523 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.003 local terms energy: -154.807185 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -568.800614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.298924 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.020 local terms energy: -150.256496 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -51.212 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: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -581.407332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.407332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.617815 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.242 local terms energy: -162.579902 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -50.570 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: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -561.463010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.463010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983324 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.001 local terms energy: -151.256717 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -541.832259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.832259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098600 (E_RNA) where: Base-Base interactions energy: -408.431 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.004 local terms energy: -133.663139 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -44.177 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -556.605490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.605490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.975679 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.003 local terms energy: -149.385753 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -616.276737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.276737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.364310 (E_RNA) where: Base-Base interactions energy: -447.826 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.004 local terms energy: -168.533421 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.842 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -614.787103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.787103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.940574 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.292 local terms energy: -170.099127 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -604.735977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.919174 (E_RNA) where: Base-Base interactions energy: -444.840 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.122 local terms energy: -159.956989 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -590.755243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.755243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.855282 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.001 local terms energy: -154.930591 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -50.521 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: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -584.082564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.193185 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.001 local terms energy: -160.760114 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -579.209126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248654 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.000 local terms energy: -157.684625 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -563.974793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.974793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.124320 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.047 local terms energy: -139.350278 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -550.107320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.107320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.380793 (E_RNA) where: Base-Base interactions energy: -409.573 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.064 local terms energy: -140.743654 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -47.932 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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -541.649781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.649781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.084660 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.001 local terms energy: -139.300372 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -552.217442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804758 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.123 local terms energy: -135.911336 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -49.035 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: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -616.654893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.654893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.763604 (E_RNA) where: Base-Base interactions energy: -445.785 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.000 local terms energy: -170.977915 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -50.145 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -607.705966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.705966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.829098 (E_RNA) where: Base-Base interactions energy: -444.776 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.041 local terms energy: -163.011282 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -603.042201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.283226 (E_RNA) where: Base-Base interactions energy: -445.271 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.041 local terms energy: -157.971165 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -52.273 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -586.844141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394366 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.004 local terms energy: -158.574147 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -50.762 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -587.774245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.774245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052030 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.042 local terms energy: -148.508705 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -585.189511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355540 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.001 local terms energy: -159.504284 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -571.235153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685733 (E_RNA) where: Base-Base interactions energy: -425.434 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.004 local terms energy: -147.420006 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -556.507686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.507686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.637866 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.212 local terms energy: -151.004437 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -48.321 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: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -565.534644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.534644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.019596 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.005 local terms energy: -153.222466 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.144 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: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -542.777161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.777161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.401107 (E_RNA) where: Base-Base interactions energy: -399.395 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.621 local terms energy: -143.384788 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -614.892302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.892302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.999159 (E_RNA) where: Base-Base interactions energy: -449.575 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.001 local terms energy: -165.423515 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -613.741371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.741371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.911541 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.000 local terms energy: -170.974490 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -592.137004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.137004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511379 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.124 local terms energy: -163.669895 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -582.842009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.842009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.094169 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.001 local terms energy: -147.456473 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -49.411 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: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -585.850738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.850738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.061099 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.009 local terms energy: -161.348688 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -568.352616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.941919 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.044 local terms energy: -150.512149 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -47.886 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -574.273378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709908 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.003 local terms energy: -150.151099 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -567.607624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300659 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.160 local terms energy: -154.003910 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -537.241657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.241657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.563518 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.002 local terms energy: -129.070544 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -549.404007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.404007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.874539 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.009 local terms energy: -143.631312 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.435 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: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -613.353549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.353549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.453418 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.000 local terms energy: -174.340323 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -52.014 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -614.601507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.601507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.245346 (E_RNA) where: Base-Base interactions energy: -446.820 where: short stacking energy: -178.348 Base-Backbone interact. energy: -0.041 local terms energy: -168.524204 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -599.860739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.860739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057553 (E_RNA) where: Base-Base interactions energy: -446.653 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.001 local terms energy: -153.404229 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.579 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -584.818514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.069677 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.008 local terms energy: -152.376612 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -50.224 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: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -567.317310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.317310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.598610 (E_RNA) where: Base-Base interactions energy: -416.373 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.007 local terms energy: -151.219307 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -580.723918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.723918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.119093 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.002 local terms energy: -152.487402 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -578.246475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.246475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452970 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.001 local terms energy: -150.043387 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -560.812669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093630 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.007 local terms energy: -146.181913 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -558.112092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.112092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.514194 (E_RNA) where: Base-Base interactions energy: -405.013 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.003 local terms energy: -153.497968 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -49.667 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -557.922823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.922823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.112690 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.002 local terms energy: -135.298491 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -52.233 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -618.076915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.076915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.236435 (E_RNA) where: Base-Base interactions energy: -450.627 where: short stacking energy: -174.728 Base-Backbone interact. energy: -0.001 local terms energy: -167.608689 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -599.387362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.387362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632542 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.001 local terms energy: -166.667900 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -600.609048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.774624 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.239 local terms energy: -163.898915 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -589.300689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.300689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396064 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.003 local terms energy: -161.110326 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.873 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -577.531372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.531372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634977 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.293 local terms energy: -145.416477 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -571.028495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.028495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.361966 (E_RNA) where: Base-Base interactions energy: -415.966 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.000 local terms energy: -155.395117 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -49.785 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -579.239203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.239203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.425575 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.001 local terms energy: -156.233867 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -569.445612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.676370 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.041 local terms energy: -150.435273 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -51.423 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: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -551.668451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.668451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.244209 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.283 local terms energy: -138.634774 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.036 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: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -553.557134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.557134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.170965 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.004 local terms energy: -148.008335 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.533 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: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -611.059680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.059680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188792 (E_RNA) where: Base-Base interactions energy: -452.574 where: short stacking energy: -177.349 Base-Backbone interact. energy: -0.042 local terms energy: -158.572684 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -602.245872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.245872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617829 (E_RNA) where: Base-Base interactions energy: -434.080 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.000 local terms energy: -168.537749 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.037 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -592.928702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.078933 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.001 local terms energy: -157.320872 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -589.064920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.064920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331038 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.001 local terms energy: -163.935290 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.235 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -579.294867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.294867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.393604 (E_RNA) where: Base-Base interactions energy: -431.170 where: short stacking energy: -161.671 Base-Backbone interact. energy: 0.720 local terms energy: -148.943257 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.178 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -569.929180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.929180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170259 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.042 local terms energy: -151.671881 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -576.452693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594098 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.001 local terms energy: -160.861244 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -566.743996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.743996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016768 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.003 local terms energy: -142.668411 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.717 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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -537.892568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.892568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.236961 (E_RNA) where: Base-Base interactions energy: -398.021 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.014 local terms energy: -140.201515 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -43.363 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -543.206181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.206181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.732707 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.003 local terms energy: -139.177811 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -46.111 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -602.709822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.709822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.832849 (E_RNA) where: Base-Base interactions energy: -444.528 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.001 local terms energy: -158.304188 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -598.865963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.865963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938912 (E_RNA) where: Base-Base interactions energy: -440.217 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.008 local terms energy: -158.713263 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -595.166047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.166047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295992 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.001 local terms energy: -158.389084 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -590.962651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.962651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.180979 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.001 local terms energy: -153.590564 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -595.326791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.326791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.830235 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.001 local terms energy: -159.176116 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -565.291908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.291908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.430205 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.006 local terms energy: -145.657914 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -579.159497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.159497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.449485 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.169 local terms energy: -146.575823 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.188 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: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -568.166953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.539390 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.002 local terms energy: -147.708568 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -536.928445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.928445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.152352 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.002 local terms energy: -129.871232 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -42.960 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -538.468703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.468703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985521 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.001 local terms energy: -134.855380 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -47.434 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -601.722411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.928827 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.001 local terms energy: -162.837359 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.234 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -600.252745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.252745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.416179 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.001 local terms energy: -163.379600 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -49.956 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -605.285409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.285409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.433968 (E_RNA) where: Base-Base interactions energy: -445.042 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.001 local terms energy: -160.391031 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -594.731930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.172342 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.000 local terms energy: -165.674271 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -584.059429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.059429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.202806 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.012 local terms energy: -151.015615 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -587.411085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.411085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.700116 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.001 local terms energy: -165.856581 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -571.986948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.986948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426680 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.002 local terms energy: -152.344049 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -571.834643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.834643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631786 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.001 local terms energy: -143.706095 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -550.760472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.760472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.122591 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.471 local terms energy: -143.404189 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -542.255992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.255992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.412877 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.080 local terms energy: -142.911448 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.565 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.860225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.860225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.167841 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -174.711 Base-Backbone interact. energy: -0.001 local terms energy: -170.728560 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -50.789 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: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -601.880954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.880954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170490 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.001 local terms energy: -159.911917 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.953 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -595.150632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.150632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219991 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.003 local terms energy: -161.782954 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.940 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -590.015136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.015136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228776 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.306 local terms energy: -156.600276 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.109 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: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -590.349136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.349136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.717174 (E_RNA) where: Base-Base interactions energy: -422.808 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.000 local terms energy: -167.908432 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.713 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -582.695158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.695158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.959580 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.001 local terms energy: -155.798950 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -576.020595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.020595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.242956 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.282 local terms energy: -151.586188 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -51.253 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -570.520025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698101 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.156 local terms energy: -154.437718 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -554.180181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.180181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.908423 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.017 local terms energy: -141.427412 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -50.510 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -523.242910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.242910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.448368 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.004 local terms energy: -127.434377 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -41.694 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -612.308783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.308783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.606226 (E_RNA) where: Base-Base interactions energy: -445.737 where: short stacking energy: -174.143 Base-Backbone interact. energy: -0.000 local terms energy: -166.868800 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -601.342376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.342376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.534332 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.043 local terms energy: -172.645377 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -585.658833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.910822 (E_RNA) where: Base-Base interactions energy: -432.115 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.001 local terms energy: -153.795261 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -45.851 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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -602.955610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.955610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.033301 (E_RNA) where: Base-Base interactions energy: -437.034 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.001 local terms energy: -165.998489 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -587.126675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.265446 (E_RNA) where: Base-Base interactions energy: -437.909 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.002 local terms energy: -149.549465 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -577.556179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.751773 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.001 local terms energy: -148.915567 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -572.580841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.104596 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.010 local terms energy: -153.446716 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -567.534594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.534594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.733843 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.005 local terms energy: -141.888716 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.292 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -549.901131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.901131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.831501 (E_RNA) where: Base-Base interactions energy: -401.927 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.431 local terms energy: -148.473647 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -530.278258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.278258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.554507 (E_RNA) where: Base-Base interactions energy: -405.245 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.009 local terms energy: -125.300295 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -46.756 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: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -610.867695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.867695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.016511 (E_RNA) where: Base-Base interactions energy: -451.936 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.002 local terms energy: -159.078183 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -599.759846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983667 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.002 local terms energy: -164.381263 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -576.636505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.636505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.945283 (E_RNA) where: Base-Base interactions energy: -433.860 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.009 local terms energy: -143.077035 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -591.445099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656438 (E_RNA) where: Base-Base interactions energy: -439.420 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.041 local terms energy: -153.087468 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -576.922657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090138 (E_RNA) where: Base-Base interactions energy: -418.591 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.001 local terms energy: -158.497966 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -570.797268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.797268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070353 (E_RNA) where: Base-Base interactions energy: -427.988 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.004 local terms energy: -147.238933 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -580.550878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.550878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.032752 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.042 local terms energy: -154.353009 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -562.758138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.758138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.616570 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.001 local terms energy: -152.197898 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -46.019 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -553.030124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.030124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.374707 (E_RNA) where: Base-Base interactions energy: -403.427 where: short stacking energy: -146.580 Base-Backbone interact. energy: -0.000 local terms energy: -149.947606 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -47.333 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -512.925205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.925205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.345234 (E_RNA) where: Base-Base interactions energy: -387.497 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.005 local terms energy: -125.843475 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -45.064 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -615.385336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.385336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.471302 (E_RNA) where: Base-Base interactions energy: -450.182 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.002 local terms energy: -165.287540 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -606.442307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.442307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.563207 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.173 local terms energy: -165.048856 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.187 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -601.245003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.400202 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -175.160 Base-Backbone interact. energy: -0.003 local terms energy: -161.926333 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -571.675618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.675618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.919862 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.027 local terms energy: -148.892679 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -577.277955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.277955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.370310 (E_RNA) where: Base-Base interactions energy: -428.960 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.001 local terms energy: -148.409688 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -47.974 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -584.485030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.485030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702431 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.003 local terms energy: -159.451549 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -577.987731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.987731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054660 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.001 local terms energy: -146.107309 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -51.448 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: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -560.945732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.945732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747541 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.014 local terms energy: -152.183720 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -550.816299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.816299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.409816 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -153.888 Base-Backbone interact. energy: -1.153 local terms energy: -150.125600 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -529.066050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.066050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.549546 (E_RNA) where: Base-Base interactions energy: -394.122 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.286 local terms energy: -135.141898 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -46.267 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -612.279534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.279534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.449342 (E_RNA) where: Base-Base interactions energy: -452.862 where: short stacking energy: -174.461 Base-Backbone interact. energy: -0.001 local terms energy: -159.586846 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -602.415839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.415839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.572847 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.001 local terms energy: -163.768370 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -612.726781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.726781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.750011 (E_RNA) where: Base-Base interactions energy: -450.093 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.001 local terms energy: -163.541029 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -593.485398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.549969 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.041 local terms energy: -150.867044 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -572.482838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.991195 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.001 local terms energy: -153.733887 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -569.862081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.862081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.394097 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.001 local terms energy: -145.543863 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -565.498792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.498792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.466262 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.537 local terms energy: -149.579630 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -564.204713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.204713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.477768 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.001 local terms energy: -147.390127 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -46.470 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: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -562.656095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.656095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199824 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.042 local terms energy: -140.106578 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -48.089 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -526.869971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.869971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.734148 (E_RNA) where: Base-Base interactions energy: -393.148 where: short stacking energy: -146.736 Base-Backbone interact. energy: 1.826 local terms energy: -136.411914 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -610.475451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.475451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.668293 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.001 local terms energy: -165.751349 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.466 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -601.911897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.971092 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.001 local terms energy: -158.128624 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -595.689214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.689214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.870766 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.002 local terms energy: -158.250905 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -595.238925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.637318 (E_RNA) where: Base-Base interactions energy: -435.766 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.008 local terms energy: -159.863269 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -575.555910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834556 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.000 local terms energy: -151.493895 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -568.323331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.323331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.507904 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.005 local terms energy: -143.235759 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -573.298622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.298622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578736 (E_RNA) where: Base-Base interactions energy: -427.035 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.001 local terms energy: -147.034622 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -565.357757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.357757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.478467 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.002 local terms energy: -152.765485 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -48.132 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: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -564.333787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.333787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.955109 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.293 local terms energy: -156.574148 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.211 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -543.143804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.576098 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.240 local terms energy: -125.374333 where: bonds (distance) C4'-P energy: -5.584 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -48.376 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -603.971367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.971367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.273848 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.004 local terms energy: -166.584604 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -611.565056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.565056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.696012 (E_RNA) where: Base-Base interactions energy: -446.164 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.001 local terms energy: -165.531254 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -595.717231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.717231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322432 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.011 local terms energy: -165.486771 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -587.138418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.138418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.557757 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.001 local terms energy: -157.734095 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -572.760876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.760876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839265 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.003 local terms energy: -145.270584 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -570.099854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311119 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.026 local terms energy: -146.140168 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -49.373 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: 249 Temperature: 1.200000 Total energy: -572.073228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.073228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623912 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.218 local terms energy: -150.528591 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.765 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: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -568.132181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.132181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.299987 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.007 local terms energy: -140.054422 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -553.535440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.535440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147591 (E_RNA) where: Base-Base interactions energy: -416.872 where: short stacking energy: -161.894 Base-Backbone interact. energy: 0.732 local terms energy: -138.007704 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -47.784 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -524.582227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.582227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.839035 (E_RNA) where: Base-Base interactions energy: -393.536 where: short stacking energy: -147.732 Base-Backbone interact. energy: 0.034 local terms energy: -131.337508 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -45.786 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: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -609.707383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.707383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.346970 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -173.032 Base-Backbone interact. energy: -0.239 local terms energy: -165.374510 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -606.524675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.524675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.782842 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.001 local terms energy: -166.622773 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -593.708472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.112505 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.280 local terms energy: -163.504222 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -52.039 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -595.114051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.114051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.370262 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.041 local terms energy: -168.562103 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -586.345917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.345917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.478400 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.243 local terms energy: -158.397887 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -578.323356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613559 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.123 local terms energy: -146.226650 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -47.785 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: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -567.997248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.291632 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.002 local terms energy: -140.903737 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -573.163899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.163899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872964 (E_RNA) where: Base-Base interactions energy: -413.286 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.004 local terms energy: -160.582400 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -51.525 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: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -543.436039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.436039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.771339 (E_RNA) where: Base-Base interactions energy: -396.806 where: short stacking energy: -151.225 Base-Backbone interact. energy: 0.096 local terms energy: -147.061236 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -534.034686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.034686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.307773 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -152.123 Base-Backbone interact. energy: -0.246 local terms energy: -124.071556 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -43.447 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -604.369339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.369339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.448808 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -169.316 Base-Backbone interact. energy: -0.617 local terms energy: -167.708213 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.084 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -602.821533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.821533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.217767 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.002 local terms energy: -165.930564 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -615.480167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.480167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.637799 (E_RNA) where: Base-Base interactions energy: -446.167 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.005 local terms energy: -169.465585 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -52.582 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -593.968390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.968390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.619001 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.001 local terms energy: -154.425266 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -582.344952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.344952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.799714 (E_RNA) where: Base-Base interactions energy: -427.083 where: short stacking energy: -158.809 Base-Backbone interact. energy: 0.192 local terms energy: -155.909245 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -571.271424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.501505 (E_RNA) where: Base-Base interactions energy: -423.003 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.003 local terms energy: -148.495644 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.202 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -574.759906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.244330 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.001 local terms energy: -157.595948 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.788 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: 251 Temperature: 1.250000 Total energy: -552.206222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.206222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.747882 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.580 local terms energy: -141.439456 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -556.593927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.593927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.767866 (E_RNA) where: Base-Base interactions energy: -407.155 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.002 local terms energy: -149.938319 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -527.036067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.036067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.409420 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.594 local terms energy: -128.842572 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -615.161124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.161124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.423761 (E_RNA) where: Base-Base interactions energy: -440.285 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.042 local terms energy: -175.096900 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -52.636 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -604.119564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.119564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297857 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.004 local terms energy: -167.089267 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -49.581 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: 252 Temperature: 1.000000 Total energy: -588.272068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.272068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620081 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.000 local terms energy: -155.341488 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -592.542488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.685304 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.003 local terms energy: -154.078828 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.142 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -583.541124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.541124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732634 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.002 local terms energy: -151.718175 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.502 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: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -573.597438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.748071 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.001 local terms energy: -145.918900 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -563.845655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.845655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.643186 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -161.559 Base-Backbone interact. energy: 0.101 local terms energy: -143.464875 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -574.952214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.952214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211996 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.001 local terms energy: -147.145649 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -51.393 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -555.276406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.276406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605588 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.158 local terms energy: -144.459673 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -529.430618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.430618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.334894 (E_RNA) where: Base-Base interactions energy: -395.345 where: short stacking energy: -149.226 Base-Backbone interact. energy: -0.124 local terms energy: -134.866070 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -46.177 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: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -614.203884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.203884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.340262 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.000 local terms energy: -172.613118 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -51.263 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: 253 Temperature: 0.950000 Total energy: -603.601873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.601873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.087486 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -174.974 Base-Backbone interact. energy: -0.001 local terms energy: -160.015316 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -605.440616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.440616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.662391 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.001 local terms energy: -164.551991 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -52.353 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -589.399269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.399269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.579264 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.001 local terms energy: -161.451952 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -581.408712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.408712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699267 (E_RNA) where: Base-Base interactions energy: -435.445 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.043 local terms energy: -146.211064 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -574.312842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.312842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.655140 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.000 local terms energy: -147.494937 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.957 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -560.567034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.567034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.966763 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.416 local terms energy: -139.451032 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -553.227946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.227946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.384984 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.005 local terms energy: -133.080338 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -559.310119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.310119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.599426 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.059 local terms energy: -147.526057 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -543.413390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.413390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.721763 (E_RNA) where: Base-Base interactions energy: -402.518 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.005 local terms energy: -141.199263 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -47.213 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -608.269776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.269776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.487421 (E_RNA) where: Base-Base interactions energy: -452.561 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.001 local terms energy: -155.925070 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -49.180 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -601.035771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.035771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184002 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.186 local terms energy: -162.776817 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -596.908801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020619 (E_RNA) where: Base-Base interactions energy: -446.204 where: short stacking energy: -174.816 Base-Backbone interact. energy: -0.002 local terms energy: -150.814166 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -596.076269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.076269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440135 (E_RNA) where: Base-Base interactions energy: -444.960 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.002 local terms energy: -151.478818 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.161 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: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -583.851226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.851226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908378 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -170.171 Base-Backbone interact. energy: -0.000 local terms energy: -154.081483 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -47.638 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -583.417762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.417762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803140 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.123 local terms energy: -152.835889 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -50.601 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -572.271116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.271116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.617091 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.658 local terms energy: -144.987672 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.039 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -557.836268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.836268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210684 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.003 local terms energy: -147.472040 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -49.695 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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -544.006256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.006256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.455064 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.044 local terms energy: -136.170252 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -48.074 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: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -554.297846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.297846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.746392 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.441 local terms energy: -147.925226 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -47.559 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -604.965828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.965828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213607 (E_RNA) where: Base-Base interactions energy: -440.793 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.252 local terms energy: -165.064468 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -606.575300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.575300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.786458 (E_RNA) where: Base-Base interactions energy: -438.837 where: short stacking energy: -173.235 Base-Backbone interact. energy: -0.252 local terms energy: -167.697399 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.103710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.145919 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.005 local terms energy: -156.255200 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -591.111663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.199414 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.000 local terms energy: -156.806987 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -587.542933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.542933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.634169 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.001 local terms energy: -155.486280 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -47.784 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -580.420442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753891 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.281 local terms energy: -159.001973 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.332 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: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -576.193101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.193101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712241 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.167 local terms energy: -155.965113 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.912 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -559.658264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.658264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.234552 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.088 local terms energy: -139.359119 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -48.760 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -562.681997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196048 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.003 local terms energy: -146.088123 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -48.258 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: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -538.455530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.455530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989368 (E_RNA) where: Base-Base interactions energy: -392.598 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.001 local terms energy: -146.390679 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -43.411 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: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -609.994651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.994651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.183421 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -172.772 Base-Backbone interact. energy: -0.007 local terms energy: -170.152297 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -48.945 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -597.865344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021353 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -172.675 Base-Backbone interact. energy: -0.003 local terms energy: -159.780576 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -599.737033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.170034 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.001 local terms energy: -158.634215 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -586.372917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.372917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.742050 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.001 local terms energy: -149.046835 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -582.335059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.335059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.550064 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.004 local terms energy: -155.273126 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -577.646978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.646978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.076413 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.042 local terms energy: -148.970432 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.774 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -570.732611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.732611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867775 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -166.085 Base-Backbone interact. energy: 1.151 local terms energy: -143.431670 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -554.703511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.703511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.039725 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.000 local terms energy: -143.917389 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -551.372959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.372959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.834835 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.007 local terms energy: -140.023795 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -542.682369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.682369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.135774 (E_RNA) where: Base-Base interactions energy: -408.395 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.005 local terms energy: -134.736051 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -50.174 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: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -607.559382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.559382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.005412 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.241 local terms energy: -166.794060 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -599.224375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.224375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.452208 (E_RNA) where: Base-Base interactions energy: -441.398 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.002 local terms energy: -158.051549 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -596.915114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.915114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.197830 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -175.833 Base-Backbone interact. energy: -0.001 local terms energy: -158.740312 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -596.156699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.156699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319196 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -169.609 Base-Backbone interact. energy: -0.002 local terms energy: -157.738606 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.659 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -585.812294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.053297 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.413 local terms energy: -161.002227 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -575.743506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.743506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333461 (E_RNA) where: Base-Base interactions energy: -424.051 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.041 local terms energy: -153.688737 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -570.162685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.568698 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.002 local terms energy: -144.523337 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -554.302679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.302679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045032 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.051 local terms energy: -144.744478 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -48.826 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: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -573.508148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.508148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684603 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.291 local terms energy: -148.455076 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -561.483262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.483262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.732726 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.002 local terms energy: -140.926725 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -615.251648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.251648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.466663 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -174.753 Base-Backbone interact. energy: -0.004 local terms energy: -166.259509 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -606.838204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.838204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.453858 (E_RNA) where: Base-Base interactions energy: -435.343 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.001 local terms energy: -172.109306 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -51.812 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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -595.172672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624811 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.001 local terms energy: -164.938691 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -586.417141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.417141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609200 (E_RNA) where: Base-Base interactions energy: -426.737 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.243 local terms energy: -159.628997 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -589.074325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391796 (E_RNA) where: Base-Base interactions energy: -441.186 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.001 local terms energy: -149.059558 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -583.111722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.111722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383559 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.001 local terms energy: -155.479582 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -561.118711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.118711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.233939 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.004 local terms energy: -136.079549 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -564.183489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.183489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.338306 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.002 local terms energy: -144.263836 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.883 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -563.885804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.885804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.277892 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.000 local terms energy: -142.849611 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.407 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: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -540.929397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.036793 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.003 local terms energy: -133.930881 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -48.345 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -616.674130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.674130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.032100 (E_RNA) where: Base-Base interactions energy: -450.415 where: short stacking energy: -178.247 Base-Backbone interact. energy: -0.001 local terms energy: -166.615896 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -599.315695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.315695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334216 (E_RNA) where: Base-Base interactions energy: -443.933 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.051 local terms energy: -155.350396 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -598.985334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.985334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.024749 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.003 local terms energy: -163.316908 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -585.815986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.815986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.199210 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.042 local terms energy: -157.131867 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -583.949848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.446301 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.002 local terms energy: -161.942955 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -574.273080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.519225 (E_RNA) where: Base-Base interactions energy: -432.301 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.094 local terms energy: -142.602104 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -578.021683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.287645 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.001 local terms energy: -151.777709 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -558.072740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.005415 (E_RNA) where: Base-Base interactions energy: -415.149 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.002 local terms energy: -143.854130 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -557.146313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.146313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.344033 (E_RNA) where: Base-Base interactions energy: -416.931 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.001 local terms energy: -140.411392 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.818 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -546.321116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.321116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.659123 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.002 local terms energy: -140.824466 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -610.335829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.685946 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -177.947 Base-Backbone interact. energy: -0.001 local terms energy: -163.916218 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.961 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -599.876914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.876914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014176 (E_RNA) where: Base-Base interactions energy: -445.039 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.002 local terms energy: -154.973412 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -580.516360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709656 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.123 local terms energy: -146.216975 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -585.852154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.852154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.016559 (E_RNA) where: Base-Base interactions energy: -436.436 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.009 local terms energy: -149.571259 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -49.932 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -580.183369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.647238 (E_RNA) where: Base-Base interactions energy: -418.651 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.002 local terms energy: -162.301541 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -571.442472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.442472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733591 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.002 local terms energy: -145.799357 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -577.065353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.065353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094676 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.007 local terms energy: -148.856846 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -549.585137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.585137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.825437 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.003 local terms energy: -134.494488 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -46.212 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -555.633270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.633270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187164 (E_RNA) where: Base-Base interactions energy: -416.070 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.014 local terms energy: -140.102472 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.407 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: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -550.124141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.124141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467176 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.157 local terms energy: -129.913223 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -615.514053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.514053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.724413 (E_RNA) where: Base-Base interactions energy: -454.146 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.002 local terms energy: -161.577016 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.944 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: 261 Temperature: 0.950000 Total energy: -603.975222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.235419 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.241 local terms energy: -163.535143 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -582.899247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.899247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084297 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.157 local terms energy: -156.336252 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.185 (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: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -573.649635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.649635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.738290 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.210 local terms energy: -153.105286 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -49.647 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: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -571.324851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.324851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.556285 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.009 local terms energy: -143.410998 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -574.316882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.316882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.510107 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.067 local terms energy: -152.009155 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -572.939521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.939521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.128120 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.128 local terms energy: -154.329546 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -559.621518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.621518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.116703 (E_RNA) where: Base-Base interactions energy: -411.660 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.001 local terms energy: -148.455836 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.134 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: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -535.636144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.636144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075134 (E_RNA) where: Base-Base interactions energy: -404.789 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.354 local terms energy: -130.931782 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -558.386809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.386809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702240 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.003 local terms energy: -149.027237 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -46.586 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -608.654877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.654877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.939973 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.004 local terms energy: -170.100142 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -52.043 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: 262 Temperature: 0.950000 Total energy: -610.661790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.661790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.857537 (E_RNA) where: Base-Base interactions energy: -450.745 where: short stacking energy: -175.947 Base-Backbone interact. energy: -0.003 local terms energy: -160.109188 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -582.449124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.449124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005930 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.240 local terms energy: -151.614351 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -584.367908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.367908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503552 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.002 local terms energy: -158.425927 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -583.122237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.421201 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.004 local terms energy: -144.637984 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -51.968 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: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -567.176466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.176466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.438690 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.011 local terms energy: -148.225569 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -567.596626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.596626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.952384 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.013 local terms energy: -150.794862 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -578.209696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.209696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.549436 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -152.303836 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -564.589425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.589425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.011544 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.014 local terms energy: -146.343081 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -537.029048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.029048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.820395 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.077 local terms energy: -134.354306 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -602.356464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.630112 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.163 local terms energy: -163.723026 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -47.881 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: 263 Temperature: 0.950000 Total energy: -605.504318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.504318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.591810 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -168.412 Base-Backbone interact. energy: -0.000 local terms energy: -169.542352 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -51.357 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: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -576.693004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.693004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153071 (E_RNA) where: Base-Base interactions energy: -418.382 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.039 local terms energy: -158.731916 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -585.797575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144314 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.448590 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -581.493203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.493203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876459 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.021 local terms energy: -155.281263 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -574.351406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.351406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477498 (E_RNA) where: Base-Base interactions energy: -423.567 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.242 local terms energy: -150.668419 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.062 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -571.807747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.807747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077711 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -159.244 Base-Backbone interact. energy: 0.560 local terms energy: -158.492211 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -566.257765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.557256 (E_RNA) where: Base-Base interactions energy: -417.178 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.298 local terms energy: -149.081075 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -49.449 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: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -555.446057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.446057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.786796 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.042 local terms energy: -141.140942 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.828 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -543.880310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.880310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.594602 (E_RNA) where: Base-Base interactions energy: -405.544 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.241 local terms energy: -138.809597 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -608.712363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908981 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.000 local terms energy: -173.993417 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -49.972 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: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -593.293652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.293652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.497591 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.004 local terms energy: -153.790453 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -599.455196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.594382 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.002 local terms energy: -160.316223 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -573.890369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.890369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.054962 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.002 local terms energy: -149.267153 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -578.867679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.867679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.109666 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.001 local terms energy: -149.264574 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -567.276887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.276887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753088 (E_RNA) where: Base-Base interactions energy: -416.352 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.000 local terms energy: -151.400541 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.961 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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -574.136666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.136666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505556 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.004 local terms energy: -145.357483 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -560.148543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693004 (E_RNA) where: Base-Base interactions energy: -424.754 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.009 local terms energy: -135.929912 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -555.249666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.249666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968898 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.013 local terms energy: -147.208567 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -537.483072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.483072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.121395 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -150.796 Base-Backbone interact. energy: -0.013 local terms energy: -131.594890 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -50.020 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -618.647004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.647004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.957293 (E_RNA) where: Base-Base interactions energy: -447.504 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.000 local terms energy: -171.453083 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -595.418326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727750 (E_RNA) where: Base-Base interactions energy: -441.967 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.289 local terms energy: -153.471515 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -598.930712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.307844 (E_RNA) where: Base-Base interactions energy: -435.336 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.030 local terms energy: -163.941804 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -584.270280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.270280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463810 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.000 local terms energy: -155.836748 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.145 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -590.858292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.878246 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.003 local terms energy: -157.886714 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -582.370790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.370790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.725135 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.002 local terms energy: -161.301081 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -50.271 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -570.914641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.428832 (E_RNA) where: Base-Base interactions energy: -417.085 where: short stacking energy: -159.699 Base-Backbone interact. energy: -1.072 local terms energy: -153.272049 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -555.298923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748119 (E_RNA) where: Base-Base interactions energy: -411.544 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.575 local terms energy: -143.628842 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -552.607724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.607724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152033 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -161.573 Base-Backbone interact. energy: 0.422 local terms energy: -144.706148 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -547.957156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.957156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.448160 (E_RNA) where: Base-Base interactions energy: -409.671 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.109 local terms energy: -138.668514 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -50.221 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -615.093826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.093826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.125407 (E_RNA) where: Base-Base interactions energy: -448.991 where: short stacking energy: -174.858 Base-Backbone interact. energy: -0.004 local terms energy: -166.130897 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -53.558 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: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -612.011354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.011354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.122093 (E_RNA) where: Base-Base interactions energy: -446.680 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.042 local terms energy: -165.400564 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.794 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -596.635545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874360 (E_RNA) where: Base-Base interactions energy: -441.256 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.001 local terms energy: -155.617496 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -592.573367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760473 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.003 local terms energy: -168.842271 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -587.821989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052299 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.001 local terms energy: -151.634093 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -566.941315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262722 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.180 local terms energy: -145.366019 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -571.040245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.040245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479815 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.042 local terms energy: -151.738479 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.667 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: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -558.075393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.075393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.722348 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.003 local terms energy: -135.194353 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.647 (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: 266 Temperature: 1.300000 Total energy: -544.277353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.277353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.013848 (E_RNA) where: Base-Base interactions energy: -405.947 where: short stacking energy: -158.384 Base-Backbone interact. energy: 2.029 local terms energy: -141.095772 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -49.411 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -550.763921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.763921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272772 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.240 local terms energy: -146.655143 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.383 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -620.007707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.007707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.223750 (E_RNA) where: Base-Base interactions energy: -448.701 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.001 local terms energy: -171.521538 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -51.174 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -598.031205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.031205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122867 (E_RNA) where: Base-Base interactions energy: -434.035 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.001 local terms energy: -164.086988 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -604.590231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.590231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816771 (E_RNA) where: Base-Base interactions energy: -440.739 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.002 local terms energy: -164.075621 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -593.825057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.825057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.856980 (E_RNA) where: Base-Base interactions energy: -436.484 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.528 local terms energy: -158.631416 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -586.605123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.605123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959577 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.002 local terms energy: -155.044431 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -572.916360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.916360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127258 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.001 local terms energy: -147.834365 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -553.987755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.987755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.598420 (E_RNA) where: Base-Base interactions energy: -407.313 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.009 local terms energy: -147.276322 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -50.104 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: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -553.140602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304382 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.426 local terms energy: -145.000937 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.901 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: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -550.734866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.734866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.087723 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.012 local terms energy: -144.456652 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -542.991091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.991091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.712272 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.000 local terms energy: -138.685033 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -47.810 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: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -611.150214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.150214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.312436 (E_RNA) where: Base-Base interactions energy: -447.620 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.001 local terms energy: -163.691741 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.904 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -597.473726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.473726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605910 (E_RNA) where: Base-Base interactions energy: -438.064 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.000 local terms energy: -159.541927 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -594.670177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.922146 (E_RNA) where: Base-Base interactions energy: -442.804 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.007 local terms energy: -152.860006 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -588.703882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170117 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.000 local terms energy: -158.796942 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -566.928076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.928076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.341133 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.006 local terms energy: -143.757661 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -45.557 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -572.768621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.768621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.088929 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.001 local terms energy: -150.984002 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -540.953424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.953424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.266552 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.021 local terms energy: -137.276756 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -537.402362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.402362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.512185 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.222 local terms energy: -134.069024 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -43.709 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: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -560.873680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.873680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262522 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.002 local terms energy: -151.862621 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.580 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: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -536.674616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.788710 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.006 local terms energy: -136.138569 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -608.129247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.129247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.265655 (E_RNA) where: Base-Base interactions energy: -443.314 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.001 local terms energy: -164.950775 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -50.475 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -603.526661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753010 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.042 local terms energy: -168.631197 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -598.716189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.716189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226011 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.158 local terms energy: -168.168887 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -586.428632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.853474 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -155.606701 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -46.853 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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -574.963884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263238 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.002 local terms energy: -158.905635 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.468 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: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -564.244609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.244609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.355284 (E_RNA) where: Base-Base interactions energy: -424.419 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.002 local terms energy: -139.934198 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -47.778 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -561.278858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.278858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.472485 (E_RNA) where: Base-Base interactions energy: -410.090 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.001 local terms energy: -151.381261 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -51.141 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -578.328458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.328458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.638240 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.010 local terms energy: -146.930918 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -48.805 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -539.174888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.174888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.771478 (E_RNA) where: Base-Base interactions energy: -405.666 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.065 local terms energy: -134.041047 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -46.218 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: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -550.994232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.994232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355327 (E_RNA) where: Base-Base interactions energy: -407.937 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.001 local terms energy: -144.080992 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -611.815782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.815782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.077435 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -173.957 Base-Backbone interact. energy: -0.000 local terms energy: -164.251702 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -52.397 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: 270 Temperature: 0.950000 Total energy: -602.190566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.190566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.725498 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.212 local terms energy: -162.864647 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -51.026 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -600.617900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.821036 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.009 local terms energy: -163.142623 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -50.918 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: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -590.426519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817627 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.239 local terms energy: -156.769906 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.218 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -585.182610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.302303 (E_RNA) where: Base-Base interactions energy: -440.471 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.003 local terms energy: -144.828547 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -571.682308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.682308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.962025 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.156 local terms energy: -153.337450 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -47.857 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: 270 Temperature: 1.200000 Total energy: -569.568438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.825396 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.217 local terms energy: -146.602869 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -550.827543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173645 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.002 local terms energy: -141.946867 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -47.237 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -547.568455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.568455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.139191 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -158.560 Base-Backbone interact. energy: 0.349 local terms energy: -134.232444 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -545.073954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.073954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.442980 (E_RNA) where: Base-Base interactions energy: -401.152 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.001 local terms energy: -144.290411 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.344 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: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -612.542902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.542902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.575584 (E_RNA) where: Base-Base interactions energy: -446.928 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.001 local terms energy: -165.709037 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -604.120998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.120998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.149644 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.002 local terms energy: -162.680512 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -599.392077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.392077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.599232 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -172.403 Base-Backbone interact. energy: -0.002 local terms energy: -157.688912 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -586.241608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.241608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486934 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -166.541 Base-Backbone interact. energy: 0.489 local terms energy: -154.588576 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -587.147162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397731 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.001 local terms energy: -161.001982 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -579.945721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.975741 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.002 local terms energy: -149.841479 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -568.624021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.312159 (E_RNA) where: Base-Base interactions energy: -418.571 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.010 local terms energy: -150.730542 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -562.061927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.061927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.246073 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.045 local terms energy: -147.904753 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.695 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -549.604088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.604088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.946651 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.046 local terms energy: -124.801713 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -46.576 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -537.663323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.663323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.380466 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.002 local terms energy: -140.691917 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -606.394585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.394585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.486667 (E_RNA) where: Base-Base interactions energy: -446.729 where: short stacking energy: -173.960 Base-Backbone interact. energy: -0.045 local terms energy: -159.712905 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -47.684 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: 272 Temperature: 0.950000 Total energy: -602.999539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.999539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.256635 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.003 local terms energy: -170.522857 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.809 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -594.641402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.641402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985178 (E_RNA) where: Base-Base interactions energy: -428.340 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.270 local terms energy: -166.374839 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.186 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: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -605.469636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.469636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682802 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.001 local terms energy: -165.583997 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -49.913 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: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -601.761168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940246 (E_RNA) where: Base-Base interactions energy: -447.428 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.004 local terms energy: -154.509049 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.293 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: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -572.262844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.577746 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.042 local terms energy: -143.894851 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -47.097 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: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -568.660029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.660029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123178 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.003 local terms energy: -147.816031 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -46.054 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -573.251470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.251470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.405821 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.044 local terms energy: -144.343340 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -46.921 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -554.318743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.318743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.805479 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -154.577 Base-Backbone interact. energy: 0.814 local terms energy: -144.002217 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -20.294 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: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -552.517255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.517255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375700 (E_RNA) where: Base-Base interactions energy: -411.038 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.002 local terms energy: -142.335197 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -49.572 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -611.994866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.994866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.030100 (E_RNA) where: Base-Base interactions energy: -444.249 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.289 local terms energy: -167.491616 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -609.035260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.035260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.135552 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.001 local terms energy: -162.848094 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.968 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: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -599.271484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.525236 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.002 local terms energy: -164.864837 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -602.028217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.454388 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.041 local terms energy: -168.509155 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -587.056460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317631 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -170.604 Base-Backbone interact. energy: 0.050 local terms energy: -159.579863 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -573.610617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.610617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.791911 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.273 local terms energy: -147.449680 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -576.754284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.754284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932922 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.006 local terms energy: -148.771510 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -48.626 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -552.669367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.669367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.541518 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.167 local terms energy: -144.088230 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -555.853624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.853624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.269736 (E_RNA) where: Base-Base interactions energy: -422.476 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.008 local terms energy: -133.785756 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -552.259000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.259000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.843678 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.125 local terms energy: -137.998232 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -48.827 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -618.135588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.135588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.456122 (E_RNA) where: Base-Base interactions energy: -446.550 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.001 local terms energy: -171.904838 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -604.266933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.266933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704779 (E_RNA) where: Base-Base interactions energy: -440.631 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.004 local terms energy: -164.070093 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -594.664185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.664185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.381206 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.003 local terms energy: -162.280036 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -51.515 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -591.981733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.363371 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.001 local terms energy: -167.166735 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -581.391837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.391837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759952 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.001 local terms energy: -157.386253 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.028 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -580.485496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.710506 (E_RNA) where: Base-Base interactions energy: -422.816 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.576 local terms energy: -157.318533 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -48.210 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: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -572.004198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.004198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.292750 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.001 local terms energy: -155.294349 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -46.410 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: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -553.721719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410953 (E_RNA) where: Base-Base interactions energy: -417.047 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.055 local terms energy: -137.309036 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -549.539105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.539105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.736784 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.170 local terms energy: -143.946991 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -47.196 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -546.682499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.682499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.194502 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.006 local terms energy: -137.900881 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -46.236 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -616.437974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.437974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.680832 (E_RNA) where: Base-Base interactions energy: -453.831 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.000 local terms energy: -162.849759 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -49.447 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -604.428445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.428445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550293 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.000 local terms energy: -168.114838 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -50.550 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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -590.765295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.765295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.124839 (E_RNA) where: Base-Base interactions energy: -445.032 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.003 local terms energy: -146.182441 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -589.235610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.235610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.698213 (E_RNA) where: Base-Base interactions energy: -440.672 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.001 local terms energy: -149.025365 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -584.512942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.512942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011634 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.157 local terms energy: -154.862906 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -575.388934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.388934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737994 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.001 local terms energy: -159.099724 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -578.077296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263545 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.002 local terms energy: -151.604712 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -546.473640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.473640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.949153 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.013 local terms energy: -127.790020 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -537.527878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.527878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.856631 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.024 local terms energy: -139.267843 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -547.159729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.159729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.083359 (E_RNA) where: Base-Base interactions energy: -401.415 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.001 local terms energy: -146.666798 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -605.079371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.079371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477067 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.305 local terms energy: -166.172725 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -609.686358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.686358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.832168 (E_RNA) where: Base-Base interactions energy: -441.156 where: short stacking energy: -173.910 Base-Backbone interact. energy: -0.042 local terms energy: -168.634769 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -590.649380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.649380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.762001 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.246 local terms energy: -156.142137 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -597.617257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.617257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739099 (E_RNA) where: Base-Base interactions energy: -440.588 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.001 local terms energy: -157.150077 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -586.782576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.782576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112653 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.001 local terms energy: -157.651532 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -581.356141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.356141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709126 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.036 local terms energy: -154.486647 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -552.008135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.008135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.275798 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.034 local terms energy: -133.244933 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -570.090513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.090513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219897 (E_RNA) where: Base-Base interactions energy: -421.443 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.000 local terms energy: -148.776143 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -51.673 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: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -563.496398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590740 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.003 local terms energy: -147.723276 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -533.223420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.223420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.820148 (E_RNA) where: Base-Base interactions energy: -380.983 where: short stacking energy: -140.148 Base-Backbone interact. energy: -0.019 local terms energy: -152.818331 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -614.459285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.459285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.579757 (E_RNA) where: Base-Base interactions energy: -450.238 where: short stacking energy: -176.127 Base-Backbone interact. energy: -0.000 local terms energy: -164.341198 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -596.149363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656262 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.001 local terms energy: -164.231327 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.439 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: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -597.010331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.010331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.157351 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.001 local terms energy: -158.403143 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -593.215313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.215313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.579435 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.001 local terms energy: -162.714029 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -49.411 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: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -581.535436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613106 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.012 local terms energy: -153.992089 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -572.292013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.292013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.605515 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.027 local terms energy: -139.620663 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -575.955303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.955303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212481 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.003 local terms energy: -147.638537 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -566.972098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.972098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674348 (E_RNA) where: Base-Base interactions energy: -423.051 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.007 local terms energy: -144.616226 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -49.022 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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -581.874547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.874547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088857 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.004 local terms energy: -153.229127 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -51.316 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -541.847661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.847661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.431036 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.013 local terms energy: -143.003072 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -607.745388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.745388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.907772 (E_RNA) where: Base-Base interactions energy: -437.112 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.003 local terms energy: -170.792551 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.154 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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -599.962300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.962300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.042426 (E_RNA) where: Base-Base interactions energy: -441.801 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.042 local terms energy: -158.199465 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -591.001874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.313713 (E_RNA) where: Base-Base interactions energy: -442.475 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.044 local terms energy: -148.795654 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -48.816 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -587.141729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.141729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.657575 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.009 local terms energy: -158.304741 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -52.342 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: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -590.561495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.561495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.791028 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.001 local terms energy: -152.789999 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -565.785883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321598 (E_RNA) where: Base-Base interactions energy: -419.184 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.028 local terms energy: -147.109315 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -50.726 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: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -580.019525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.019525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201992 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.074 local terms energy: -152.715383 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.421 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: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -553.906000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.280749 (E_RNA) where: Base-Base interactions energy: -411.832 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.029 local terms energy: -142.426206 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -552.529849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.529849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.771232 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.049 local terms energy: -146.909988 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -571.780207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.780207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201990 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.000 local terms energy: -152.458367 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -48.370 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -608.802830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.802830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.888442 (E_RNA) where: Base-Base interactions energy: -454.185 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.290 local terms energy: -154.764459 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -593.309301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.441659 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.001 local terms energy: -161.968303 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -604.000283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.000283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.296023 (E_RNA) where: Base-Base interactions energy: -443.253 where: short stacking energy: -172.150 Base-Backbone interact. energy: -0.001 local terms energy: -161.042034 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -598.730369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.730369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.851165 (E_RNA) where: Base-Base interactions energy: -438.351 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.005 local terms energy: -160.495300 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.169 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -574.147125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.478494 (E_RNA) where: Base-Base interactions energy: -429.523 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.011 local terms energy: -144.944429 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -48.539 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: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -580.360565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.360565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.491190 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.001 local terms energy: -154.520965 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -568.648599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.101830 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.013 local terms energy: -134.833963 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -554.885355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.885355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.217248 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.131 local terms energy: -142.913093 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -564.996367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.996367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.325062 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.000 local terms energy: -139.253845 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -552.522678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.522678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.754455 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.005 local terms energy: -140.070155 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -46.682 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: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -605.191317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.191317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.525477 (E_RNA) where: Base-Base interactions energy: -441.785 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.001 local terms energy: -163.739110 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -600.144869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575322 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.220 local terms energy: -164.067733 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.430 (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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -604.241881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.325121 (E_RNA) where: Base-Base interactions energy: -444.911 where: short stacking energy: -173.355 Base-Backbone interact. energy: -0.280 local terms energy: -159.134571 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -594.865353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.081449 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.007 local terms energy: -164.941506 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -586.202419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.202419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592870 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.041 local terms energy: -155.987271 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.767 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: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -562.756825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.756825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.028218 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.040 local terms energy: -148.206676 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -561.460655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.460655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.096137 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.007 local terms energy: -140.425128 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -558.047215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.607543 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.001 local terms energy: -152.041948 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -558.204375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.204375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.511909 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.002 local terms energy: -142.014718 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -46.673 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -524.850956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.850956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.370826 (E_RNA) where: Base-Base interactions energy: -389.769 where: short stacking energy: -149.742 Base-Backbone interact. energy: -0.007 local terms energy: -135.595648 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -611.478696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.478696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.632026 (E_RNA) where: Base-Base interactions energy: -440.177 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.008 local terms energy: -172.092677 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -614.628899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.628899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.857501 (E_RNA) where: Base-Base interactions energy: -447.542 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.002 local terms energy: -167.313841 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -598.425416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.686181 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.004 local terms energy: -158.556157 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -49.986 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: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -582.520165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.520165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.812146 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.000 local terms energy: -155.858530 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.292 (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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -577.327003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.614094 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.042 local terms energy: -151.331955 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -569.309796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.309796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.528452 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.019 local terms energy: -154.070953 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -49.017 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: 281 Temperature: 1.200000 Total energy: -555.430360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.430360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.919369 (E_RNA) where: Base-Base interactions energy: -410.549 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.009 local terms energy: -145.361215 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -563.711410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.711410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021758 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.002 local terms energy: -145.286628 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -49.303 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: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -555.632439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.632439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.615015 (E_RNA) where: Base-Base interactions energy: -415.537 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.008 local terms energy: -141.070149 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -50.088 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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -532.357222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.357222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.708496 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.007 local terms energy: -114.873695 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -47.593 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -608.672862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.672862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.771366 (E_RNA) where: Base-Base interactions energy: -443.422 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.001 local terms energy: -167.988227 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -606.391028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.391028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.548330 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.001 local terms energy: -158.734370 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -600.258860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.258860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.378274 (E_RNA) where: Base-Base interactions energy: -432.263 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.212 local terms energy: -167.902908 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -52.120 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: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -592.374509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.374509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115329 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.025 local terms energy: -167.565399 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -582.136430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.136430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.373575 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.001 local terms energy: -151.326362 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -568.373500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570794 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.122 local terms energy: -139.278962 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -570.418993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.509389 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.009 local terms energy: -139.885989 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -47.676 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -562.247202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.665091 (E_RNA) where: Base-Base interactions energy: -418.849 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.014 local terms energy: -143.801566 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -536.682446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.682446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.114976 (E_RNA) where: Base-Base interactions energy: -400.954 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.008 local terms energy: -136.274759 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.433 (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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -544.895668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.080824 (E_RNA) where: Base-Base interactions energy: -409.013 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.055 local terms energy: -137.539958 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -608.218197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.218197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.345735 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.004 local terms energy: -168.181474 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -597.741791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.741791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.892361 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.290 local terms energy: -157.681985 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -47.634 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -599.272048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.272048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344507 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.043 local terms energy: -163.449805 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -585.104999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.104999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.300992 (E_RNA) where: Base-Base interactions energy: -425.821 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.000 local terms energy: -159.479739 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.842 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -578.311545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.311545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.583914 (E_RNA) where: Base-Base interactions energy: -417.617 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.003 local terms energy: -160.963078 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.871 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -574.828373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505116 (E_RNA) where: Base-Base interactions energy: -413.817 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.001 local terms energy: -161.687281 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -560.952350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.952350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.245993 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.016 local terms energy: -141.218062 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -557.839183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.839183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.191989 (E_RNA) where: Base-Base interactions energy: -416.457 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.177 local terms energy: -141.558083 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -44.829 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -570.040741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.040741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403040 (E_RNA) where: Base-Base interactions energy: -416.938 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.003 local terms energy: -153.461959 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -546.330639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.330639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.719377 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.008 local terms energy: -128.279876 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -611.497465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.497465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.089760 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.002 local terms energy: -171.408330 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -607.817288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.817288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.098493 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.001 local terms energy: -167.055976 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -593.360698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.800064 (E_RNA) where: Base-Base interactions energy: -433.848 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.002 local terms energy: -159.949862 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.002 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -587.787809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.787809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.232745 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.003 local terms energy: -148.946873 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -584.403696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.617944 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.002 local terms energy: -156.285334 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.840 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -575.250082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542707 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.011 local terms energy: -149.136632 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.253 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -558.574365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.574365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.118580 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.013 local terms energy: -143.048627 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -560.252204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398327 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.034 local terms energy: -152.848543 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.184 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: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -549.585195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.585195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.771886 (E_RNA) where: Base-Base interactions energy: -404.358 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.005 local terms energy: -145.408710 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -45.780 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -539.852580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.852580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.293647 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -148.817 Base-Backbone interact. energy: -0.016 local terms energy: -134.083191 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -44.533 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: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -611.945899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.945899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049978 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.000 local terms energy: -170.625288 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -52.083 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: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -601.821165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.821165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.847412 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.007 local terms energy: -160.860230 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -600.577491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.577491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.855483 (E_RNA) where: Base-Base interactions energy: -437.973 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.001 local terms energy: -162.880810 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.421 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -597.514487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.514487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.686076 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.041 local terms energy: -158.003822 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -590.447879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633940 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.004 local terms energy: -155.272102 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -563.570935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.069695 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.003 local terms energy: -139.838701 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -49.935 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -570.743026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.743026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293305 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.002 local terms energy: -139.930104 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -47.760 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -569.329708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.640302 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.042 local terms energy: -139.586464 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -48.871 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: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -552.996310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290549 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.042 local terms energy: -131.561426 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -540.409204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.409204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.879942 (E_RNA) where: Base-Base interactions energy: -405.764 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.004 local terms energy: -137.223146 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -612.059105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.059105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.229246 (E_RNA) where: Base-Base interactions energy: -442.552 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.001 local terms energy: -169.676594 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -604.330584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386791 (E_RNA) where: Base-Base interactions energy: -446.951 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.001 local terms energy: -158.029302 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -591.945254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.262823 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.003 local terms energy: -157.682282 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -592.114916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.114916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.365361 (E_RNA) where: Base-Base interactions energy: -432.203 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.173 local terms energy: -160.325733 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -576.618564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.618564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.677443 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.005 local terms energy: -156.113202 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -568.822051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.822051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123560 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.043 local terms energy: -149.275959 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -567.901558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.290756 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.146 local terms energy: -149.107278 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -49.178 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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -566.002068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.465314 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.298 local terms energy: -147.961981 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -47.067 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -555.698397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.698397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.964606 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.549 local terms energy: -148.026712 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -50.170 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: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -535.306992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.306992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.675774 (E_RNA) where: Base-Base interactions energy: -403.647 where: short stacking energy: -154.863 Base-Backbone interact. energy: 0.970 local terms energy: -132.998468 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -46.100 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: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -611.350933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.350933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.543444 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -174.263 Base-Backbone interact. energy: -0.280 local terms energy: -168.556357 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -601.096033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.096033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.444034 (E_RNA) where: Base-Base interactions energy: -442.331 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.001 local terms energy: -159.112778 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -51.573 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -595.654306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.654306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.953033 (E_RNA) where: Base-Base interactions energy: -433.631 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.002 local terms energy: -164.457542 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -585.334317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.334317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.847336 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.003 local terms energy: -151.517977 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -587.553911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.553911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842236 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.290 local terms energy: -156.211016 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -571.616868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204041 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.004 local terms energy: -144.539486 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -571.251081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.251081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.843979 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.009 local terms energy: -155.505466 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -560.546965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.546965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845780 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.005 local terms energy: -147.034889 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -50.940 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -558.047391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.047391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.213434 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.012 local terms energy: -150.839039 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -525.419774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.419774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.754830 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.011 local terms energy: -128.550732 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -44.909 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -611.898118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.075484 (E_RNA) where: Base-Base interactions energy: -444.290 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.001 local terms energy: -168.004081 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -597.668863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.668863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.093729 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.002 local terms energy: -164.044023 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -596.579163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850399 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.004 local terms energy: -160.190317 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -593.724730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.724730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.923013 (E_RNA) where: Base-Base interactions energy: -446.361 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.281 local terms energy: -147.599695 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -574.372792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455180 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.162 local terms energy: -143.165889 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -576.239801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.239801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.731785 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.002 local terms energy: -146.795606 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -582.360382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811541 (E_RNA) where: Base-Base interactions energy: -434.240 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.175 local terms energy: -148.397191 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -559.183198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496185 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.127 local terms energy: -140.753940 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -562.620116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.620116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.262788 (E_RNA) where: Base-Base interactions energy: -422.786 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.020 local terms energy: -140.456983 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -48.780 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: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -535.623380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.623380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105763 (E_RNA) where: Base-Base interactions energy: -399.794 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.017 local terms energy: -136.295004 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -602.015620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.257818 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.003 local terms energy: -164.148456 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.994 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -598.281723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.485507 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.415 local terms energy: -164.171776 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -608.279583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.432827 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.042 local terms energy: -168.909900 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -587.188445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233240 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -166.580 Base-Backbone interact. energy: 6.781 local terms energy: -160.038815 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -582.589145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.962855 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -171.610 Base-Backbone interact. energy: -0.000 local terms energy: -151.401828 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -592.866903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.866903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.264690 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.576 local terms energy: -165.173387 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -52.172 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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -566.762359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.762359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.015534 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.019 local terms energy: -154.023605 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.704 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -561.151782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.151782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.241326 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.050 local terms energy: -145.308364 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -45.547 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: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -572.387951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.387951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670476 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.002 local terms energy: -143.166591 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -551.262019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.262019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.591656 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -146.943 Base-Backbone interact. energy: 1.501 local terms energy: -148.428796 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.920 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: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -611.050840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.050840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.109537 (E_RNA) where: Base-Base interactions energy: -443.696 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.001 local terms energy: -167.412644 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -604.817198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.817198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.994319 (E_RNA) where: Base-Base interactions energy: -442.830 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.122 local terms energy: -162.042285 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -592.197120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.197120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.375363 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.052 local terms energy: -157.304270 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -587.199845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.199845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492240 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.001 local terms energy: -159.965968 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -587.544034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.544034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190426 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.158 local terms energy: -161.461034 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -581.580992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.580992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.707277 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.002 local terms energy: -159.065939 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -48.518 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -561.814595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895103 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.216 local terms energy: -149.610333 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -562.953835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.953835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.242806 (E_RNA) where: Base-Base interactions energy: -413.259 where: short stacking energy: -163.354 Base-Backbone interact. energy: 0.152 local terms energy: -150.135278 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -533.903935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.903935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.840086 (E_RNA) where: Base-Base interactions energy: -392.139 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.020 local terms energy: -142.680966 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -44.750 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -562.959280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.959280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733078 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.580 local terms energy: -154.487001 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -613.905808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.905808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.034703 (E_RNA) where: Base-Base interactions energy: -445.939 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.000 local terms energy: -168.094911 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -603.536057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.536057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.690520 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.279 local terms energy: -165.273011 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.859 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: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -598.135271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.135271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.372136 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.001 local terms energy: -158.568981 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -588.555183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.555183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789738 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.001 local terms energy: -154.832688 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -581.620993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.980898 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.212 local terms energy: -150.938252 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -565.828335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.828335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.556418 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.000 local terms energy: -144.066596 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -577.519279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.519279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718529 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -164.279 Base-Backbone interact. energy: 0.625 local terms energy: -150.108945 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -553.937727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.937727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.265589 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.008 local terms energy: -144.243718 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -554.521911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.521911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.979516 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.005 local terms energy: -139.916758 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -560.175129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339507 (E_RNA) where: Base-Base interactions energy: -419.223 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.002 local terms energy: -141.286391 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -610.546743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.546743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.618627 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.000 local terms energy: -167.095239 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -52.201 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -604.302756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.302756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.621129 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.001 local terms energy: -166.328017 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -598.722265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918341 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.004 local terms energy: -163.597543 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -581.496602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.816781 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.001 local terms energy: -149.021536 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -582.922923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.922923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.384572 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.001 local terms energy: -156.808657 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -574.868725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.220088 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.000 local terms energy: -149.314819 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.661 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: 292 Temperature: 1.200000 Total energy: -571.460986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.460986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.706673 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.243 local terms energy: -158.453745 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -571.702422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.702422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275070 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.021 local terms energy: -154.909495 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -556.830932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.830932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.546669 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.002 local terms energy: -134.806638 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -48.802 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -559.389220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.389220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633756 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.001 local terms energy: -143.229532 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -601.384375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.532711 (E_RNA) where: Base-Base interactions energy: -442.120 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.003 local terms energy: -159.409139 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.014 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -603.166237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.166237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.424961 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -174.230 Base-Backbone interact. energy: -0.575 local terms energy: -158.946282 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -609.139133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.139133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.468047 (E_RNA) where: Base-Base interactions energy: -442.218 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.042 local terms energy: -167.310112 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -53.980 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -579.824117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.054139 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.091 local terms energy: -150.768862 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -584.514866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.514866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.161812 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.007 local terms energy: -158.844190 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -569.265222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.265222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637087 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.002 local terms energy: -141.863480 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -565.526450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.526450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.833854 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.006 local terms energy: -152.631245 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.856 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -572.369369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.369369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.610337 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.206 local terms energy: -151.213659 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -549.464715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.464715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.797083 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.002 local terms energy: -138.011560 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -46.003 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -548.959348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.407098 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.005 local terms energy: -137.486460 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -49.608 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: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -613.749873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.749873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.865312 (E_RNA) where: Base-Base interactions energy: -447.327 where: short stacking energy: -175.568 Base-Backbone interact. energy: -0.002 local terms energy: -166.535675 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -586.347961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.347961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480369 (E_RNA) where: Base-Base interactions energy: -431.193 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.002 local terms energy: -155.286029 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -587.697770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093557 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.577 local terms energy: -151.692986 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -602.519122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.519122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.835641 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.000 local terms energy: -170.162914 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -584.436733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.436733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.490814 (E_RNA) where: Base-Base interactions energy: -432.286 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.000 local terms energy: -154.594660 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -578.116061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.116061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.374782 (E_RNA) where: Base-Base interactions energy: -428.938 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.001 local terms energy: -149.435636 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -566.952004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.557146 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.004 local terms energy: -158.269220 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -50.246 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: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -556.610879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.334963 (E_RNA) where: Base-Base interactions energy: -413.868 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.022 local terms energy: -143.444123 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -548.068781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.068781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282684 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.001 local terms energy: -147.572816 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.403 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: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -552.141521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.141521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.397452 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.002 local terms energy: -141.518032 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -49.495 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: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -608.366905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.366905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.368430 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.001 local terms energy: -169.105616 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -592.682787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.682787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811269 (E_RNA) where: Base-Base interactions energy: -438.606 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.002 local terms energy: -154.203111 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.330 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -593.477634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.477634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.625136 (E_RNA) where: Base-Base interactions energy: -444.719 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.009 local terms energy: -148.896745 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.047 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: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -587.354259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.354259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409749 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -169.826 Base-Backbone interact. energy: 1.853 local terms energy: -151.598280 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -581.797516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.797516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897888 (E_RNA) where: Base-Base interactions energy: -434.834 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.003 local terms energy: -147.060550 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.294 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: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -569.840271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.840271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.924551 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.041 local terms energy: -145.988627 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -49.143 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -574.290782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634011 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.003 local terms energy: -147.610386 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -557.336061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.336061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133696 (E_RNA) where: Base-Base interactions energy: -416.306 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.283 local terms energy: -141.544488 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -556.067286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.510751 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.045 local terms energy: -138.740370 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -46.570 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -559.520091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.971376 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.212 local terms energy: -134.628297 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -49.399 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -603.529998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.529998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890878 (E_RNA) where: Base-Base interactions energy: -439.732 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.004 local terms energy: -164.155364 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -49.860 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: 296 Temperature: 0.950000 Total energy: -610.665639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.665639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.882333 (E_RNA) where: Base-Base interactions energy: -442.179 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.001 local terms energy: -168.702136 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -590.967684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.967684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186190 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.042 local terms energy: -156.488328 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.202 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -585.673132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.673132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834294 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.015 local terms energy: -155.926624 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.112 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: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -574.879926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.879926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.178856 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.003 local terms energy: -152.194359 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.700 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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -601.243915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.243915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.354550 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.001 local terms energy: -165.994656 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -573.587492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151729 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.001 local terms energy: -158.021936 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.933 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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -556.855460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.216920 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.582 local terms energy: -141.820987 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -554.234514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.234514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.521078 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.002 local terms energy: -141.702360 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.287 (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: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -547.531833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.531833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.151953 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.004 local terms energy: -147.671801 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -603.934881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.934881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.117510 (E_RNA) where: Base-Base interactions energy: -439.525 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.156 local terms energy: -164.435745 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.630 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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -601.907803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.971694 (E_RNA) where: Base-Base interactions energy: -440.462 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.011 local terms energy: -161.498103 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -601.021724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.021724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.340562 (E_RNA) where: Base-Base interactions energy: -436.093 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.240 local terms energy: -165.007746 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -594.537270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.537270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908228 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.315 local terms energy: -157.630418 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -582.659888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.659888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696730 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -160.407 Base-Backbone interact. energy: 0.519 local terms energy: -155.795158 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -578.941911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.941911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170197 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.001 local terms energy: -151.744380 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -575.686237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.686237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.991140 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.001 local terms energy: -155.201642 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -565.564375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.564375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879246 (E_RNA) where: Base-Base interactions energy: -424.345 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.043 local terms energy: -141.491380 where: bonds (distance) C4'-P energy: -5.567 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.251 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -571.944084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.944084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443992 (E_RNA) where: Base-Base interactions energy: -418.899 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.000 local terms energy: -153.544364 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.295 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -550.954485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.954485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259285 (E_RNA) where: Base-Base interactions energy: -399.764 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.011 local terms energy: -151.485044 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -45.797 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: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -610.097309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.097309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.263659 (E_RNA) where: Base-Base interactions energy: -444.380 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.004 local terms energy: -165.879552 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -597.219106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.219106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.297025 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.014 local terms energy: -159.377193 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -598.804536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.804536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985853 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.241 local terms energy: -162.855279 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -586.767014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.027234 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.284 local terms energy: -153.609761 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -585.352867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.500944 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.002 local terms energy: -152.676419 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -567.976026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.976026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.215941 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.003 local terms energy: -145.015351 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -589.492459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.673591 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.001 local terms energy: -158.681499 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -564.511815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.869563 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.000 local terms energy: -154.306338 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -560.470828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.470828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.073468 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.001 local terms energy: -143.060212 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.422 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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -551.780475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.780475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.470814 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.002 local terms energy: -148.426462 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.429 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -607.864308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.864308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.232689 (E_RNA) where: Base-Base interactions energy: -441.831 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.007 local terms energy: -166.395265 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.843 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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -599.805172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942116 (E_RNA) where: Base-Base interactions energy: -443.737 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.001 local terms energy: -156.204693 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.560 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -591.744617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.744617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.025082 (E_RNA) where: Base-Base interactions energy: -439.273 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.008 local terms energy: -152.744080 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.298 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: 299 Temperature: 1.050000 Total energy: -594.051021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.051021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432443 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.045 local terms energy: -157.346238 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -597.373986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.373986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.633721 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.007 local terms energy: -161.880753 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -578.138459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.138459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.417977 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.000 local terms energy: -145.129613 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -48.438 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: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -564.458132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804324 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.001 local terms energy: -137.264379 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.989 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -564.936965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.936965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.570353 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.007 local terms energy: -143.983869 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -543.593818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.945975 (E_RNA) where: Base-Base interactions energy: -415.855 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.001 local terms energy: -128.089927 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -45.666 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: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -541.840720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.840720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.592949 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.264 local terms energy: -129.028086 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -45.154 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: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -606.957930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.957930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.107351 (E_RNA) where: Base-Base interactions energy: -449.421 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.001 local terms energy: -157.685512 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -600.933176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.136036 (E_RNA) where: Base-Base interactions energy: -437.864 where: short stacking energy: -174.711 Base-Backbone interact. energy: -0.001 local terms energy: -163.271388 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -589.961927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.961927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214838 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.213 local terms energy: -153.703870 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -578.487753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.487753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.810480 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.003 local terms energy: -147.663592 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -590.225904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.665522 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.486 local terms energy: -153.042786 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -573.507483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.507483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.874112 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.157 local terms energy: -150.189095 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -49.115 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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -566.853490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298989 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.001 local terms energy: -152.377719 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -49.107 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -558.692707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.692707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.784574 (E_RNA) where: Base-Base interactions energy: -416.878 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.158 local terms energy: -141.748667 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -49.752 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -546.341646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.341646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.778626 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.166 local terms energy: -136.889062 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -47.423 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -558.501417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.501417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.592862 (E_RNA) where: Base-Base interactions energy: -413.510 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.009 local terms energy: -145.073816 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -47.758 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: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -618.599410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.599410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.720816 (E_RNA) where: Base-Base interactions energy: -447.593 where: short stacking energy: -176.400 Base-Backbone interact. energy: -0.001 local terms energy: -171.203840 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -605.192401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.192401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.502024 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.001 local terms energy: -162.072373 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -591.525438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.525438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.731222 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.054 local terms energy: -155.114656 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -590.915715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.987274 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.001 local terms energy: -158.792381 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -582.331030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.331030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.501057 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.015 local terms energy: -151.303820 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -568.660941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.660941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777449 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.003 local terms energy: -140.743533 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -562.046688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.046688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180393 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.003 local terms energy: -141.576317 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -48.975 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: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -566.958585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.958585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.675024 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.000 local terms energy: -144.519298 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -552.980294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699829 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.002 local terms energy: -149.182223 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -47.667 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: 301 Temperature: 1.350000 Total energy: -540.130891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.130891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.669630 (E_RNA) where: Base-Base interactions energy: -392.638 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.003 local terms energy: -148.028036 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -48.253 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: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -615.030432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.030432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.128897 (E_RNA) where: Base-Base interactions energy: -446.069 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.002 local terms energy: -169.272173 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -601.345663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.345663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.548613 (E_RNA) where: Base-Base interactions energy: -442.703 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.001 local terms energy: -159.212848 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -598.436904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.436904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715969 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.000 local terms energy: -162.312661 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -48.908 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -584.596681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914616 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.001 local terms energy: -155.164270 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -562.169825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.169825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.463455 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.003 local terms energy: -154.274840 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -570.891639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.891639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.465435 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.001 local terms energy: -145.799187 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -571.929143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.929143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080754 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.000 local terms energy: -154.528947 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.020 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: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -557.876050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.735031 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.007 local terms energy: -147.843370 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -540.672113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.672113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.046986 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.003 local terms energy: -118.138531 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -47.994 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: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -546.554760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.554760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.186472 (E_RNA) where: Base-Base interactions energy: -395.294 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.295 local terms energy: -151.597697 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -50.720 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: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.617193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.617193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.691129 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.001 local terms energy: -170.003451 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -608.477409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.477409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785566 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -167.660458 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -51.418 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: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -596.752003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.801477 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.000 local terms energy: -157.130759 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -579.670121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.790884 (E_RNA) where: Base-Base interactions energy: -424.284 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.241 local terms energy: -155.265779 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -547.456501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.800820 (E_RNA) where: Base-Base interactions energy: -407.460 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.065 local terms energy: -140.312653 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -577.013961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262129 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.000 local terms energy: -146.214439 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -561.725881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.256928 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.003 local terms energy: -151.177695 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -553.421616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.421616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.820017 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.005 local terms energy: -144.537731 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -555.537170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243757 (E_RNA) where: Base-Base interactions energy: -408.997 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.005 local terms energy: -147.241780 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -45.488 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -550.253499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.253499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616434 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.007 local terms energy: -133.690869 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -47.497 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -614.125405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.125405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.506961 (E_RNA) where: Base-Base interactions energy: -453.713 where: short stacking energy: -177.340 Base-Backbone interact. energy: -0.001 local terms energy: -160.793331 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.515 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: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -606.619328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.619328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.905015 (E_RNA) where: Base-Base interactions energy: -442.806 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.000 local terms energy: -164.586966 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -588.879933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984146 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.010 local terms energy: -151.875943 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -578.279113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.279113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.548309 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.002 local terms energy: -147.276249 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -47.940 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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -557.267794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.267794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.449163 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.594 local terms energy: -135.128731 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -576.175435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.175435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329635 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.009 local terms energy: -148.468128 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -50.389 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -548.871844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.573097 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.746 local terms energy: -141.529724 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -553.366109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.366109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.681184 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.001 local terms energy: -135.322113 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.781 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -556.757893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.757893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.058608 (E_RNA) where: Base-Base interactions energy: -410.834 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.210 local terms energy: -146.014354 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -537.061319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.061319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.201270 (E_RNA) where: Base-Base interactions energy: -402.914 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.009 local terms energy: -134.535288 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -613.801809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.801809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.886389 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.000 local terms energy: -171.811553 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -52.559 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: 305 Temperature: 0.950000 Total energy: -607.022640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.022640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.224455 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.004 local terms energy: -167.751617 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -51.084 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -597.031345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185018 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.011 local terms energy: -155.599052 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -586.138236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.663825 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.575 local terms energy: -152.756135 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -551.204433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.204433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.464042 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.259 local terms energy: -150.270657 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -581.911512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.911512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103033 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.157 local terms energy: -154.198584 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -561.439829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.439829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.756008 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.001 local terms energy: -146.762984 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -51.021 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -553.395347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.395347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.811000 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.259 local terms energy: -143.168819 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -49.274 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: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -543.801908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.013701 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.001 local terms energy: -137.134939 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -48.844 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: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -539.277230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.277230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.774038 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -153.528 Base-Backbone interact. energy: -0.589 local terms energy: -134.606412 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -606.582871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.582871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.778849 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.002 local terms energy: -166.086268 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.585 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -608.372639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.372639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.565285 (E_RNA) where: Base-Base interactions energy: -438.767 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.001 local terms energy: -169.798067 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -593.416309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.730070 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.001 local terms energy: -154.687284 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -48.925 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: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -595.453994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.566815 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.014 local terms energy: -153.766473 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -583.926703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.518823 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.316 local terms energy: -155.511096 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -552.758297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.758297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.561843 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.413 local terms energy: -152.267200 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -571.104166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.034387 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.086 local terms energy: -149.492266 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -49.802 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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -560.867315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.867315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387477 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.024 local terms energy: -156.691181 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -550.496814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960037 (E_RNA) where: Base-Base interactions energy: -415.924 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.221 local terms energy: -135.091481 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -539.302199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.882139 (E_RNA) where: Base-Base interactions energy: -407.039 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.003 local terms energy: -132.839621 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -608.358969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.358969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.554508 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.005 local terms energy: -167.264883 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -600.928899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103450 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -175.076 Base-Backbone interact. energy: -0.000 local terms energy: -159.587340 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.510 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -592.802106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354544 (E_RNA) where: Base-Base interactions energy: -436.640 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.005 local terms energy: -156.709291 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -583.477912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757229 (E_RNA) where: Base-Base interactions energy: -429.124 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.008 local terms energy: -155.340150 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -579.185193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.484080 (E_RNA) where: Base-Base interactions energy: -429.594 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -150.100224 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -569.594704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274013 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.002 local terms energy: -147.447991 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -544.371552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.371552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.902508 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.001 local terms energy: -135.470364 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -552.319687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.319687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.781820 (E_RNA) where: Base-Base interactions energy: -412.477 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.173 local terms energy: -140.132270 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.176 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: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -548.958078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.958078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348996 (E_RNA) where: Base-Base interactions energy: -406.848 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.137 local terms energy: -142.364410 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -552.433481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.433481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.676500 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.014 local terms energy: -141.583897 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.093 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: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -608.257738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.257738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.596640 (E_RNA) where: Base-Base interactions energy: -446.169 where: short stacking energy: -174.485 Base-Backbone interact. energy: -0.002 local terms energy: -162.425188 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.246 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -599.729527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.729527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319869 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.001 local terms energy: -164.457815 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -602.556215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.829704 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.001 local terms energy: -159.016033 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -593.084370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.084370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290682 (E_RNA) where: Base-Base interactions energy: -431.993 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.002 local terms energy: -161.935197 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -575.883954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206846 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.041 local terms energy: -144.398252 where: bonds (distance) C4'-P energy: -9.059 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -576.974523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.213803 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.008 local terms energy: -145.134952 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.288 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: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -570.142441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.471532 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.294 local terms energy: -159.675346 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -555.346359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.346359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.042596 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.001 local terms energy: -147.209523 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -545.222262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.222262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618240 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -153.785 Base-Backbone interact. energy: 0.574 local terms energy: -142.904006 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -47.002 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -540.454269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.454269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.893193 (E_RNA) where: Base-Base interactions energy: -401.895 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.028 local terms energy: -138.970322 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -46.673 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: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -609.608240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.608240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.738570 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.441 local terms energy: -169.921262 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -602.037239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.037239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200505 (E_RNA) where: Base-Base interactions energy: -438.799 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.418 local terms energy: -162.983703 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -52.216 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: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -594.552981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.552981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.848560 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.002 local terms energy: -150.337121 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -583.911600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.911600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.247682 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.619 local terms energy: -161.120789 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -592.623585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.623585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.851903 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.211 local terms energy: -169.524157 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -577.660815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.872197 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.004 local terms energy: -145.742417 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -45.751 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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -560.147947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.147947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.526407 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.002 local terms energy: -141.977490 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -572.529507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601078 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.001 local terms energy: -148.499352 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -551.640380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982236 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -155.222 Base-Backbone interact. energy: 0.405 local terms energy: -141.883084 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -47.932 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: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -540.460539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.460539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.066054 (E_RNA) where: Base-Base interactions energy: -392.601 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.020 local terms energy: -148.445145 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -48.251 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -606.801774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.801774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.911856 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.241 local terms energy: -164.982791 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -607.165101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.165101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.287214 (E_RNA) where: Base-Base interactions energy: -445.802 where: short stacking energy: -174.534 Base-Backbone interact. energy: -0.000 local terms energy: -161.484521 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -50.322 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: 310 Temperature: 1.000000 Total energy: -591.332704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.332704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739227 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.002 local terms energy: -158.635706 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.231 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: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -591.052039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.286888 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.014 local terms energy: -164.084010 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -577.905023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.905023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.021207 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.002 local terms energy: -158.145701 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -585.867015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278491 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.001 local terms energy: -153.594560 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -50.013 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -575.013261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.013261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.187435 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.813 local terms energy: -155.216776 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -557.880848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.880848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.098843 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.006 local terms energy: -138.535194 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -558.328575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.655896 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.003 local terms energy: -152.243143 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -48.302 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -527.751393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.751393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.553168 (E_RNA) where: Base-Base interactions energy: -391.688 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.004 local terms energy: -136.861221 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -42.622 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: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -605.902700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.902700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359113 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.002 local terms energy: -168.305390 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -607.627488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.627488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.983526 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.000 local terms energy: -169.115999 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.453 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: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -597.355964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.355964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.797620 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.000 local terms energy: -157.572562 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -586.699478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.699478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403971 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.003 local terms energy: -162.467310 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -593.854657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.854657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051365 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.246 local terms energy: -164.858348 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.197 (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: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -577.773455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.773455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045661 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.031 local terms energy: -142.660251 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -566.457713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.457713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.774563 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.158 local terms energy: -146.332864 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -554.581609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.581609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.263138 (E_RNA) where: Base-Base interactions energy: -413.935 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.001 local terms energy: -144.525656 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -565.805523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.805523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064200 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.004 local terms energy: -142.515184 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -530.274628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.723370 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.577 local terms energy: -119.136309 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -48.121 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -608.565986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.793055 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.001 local terms energy: -169.802186 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -609.784307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.784307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.953200 (E_RNA) where: Base-Base interactions energy: -447.038 where: short stacking energy: -172.343 Base-Backbone interact. energy: -0.000 local terms energy: -162.914703 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -51.836 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -596.077189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.077189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359843 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.002 local terms energy: -158.535918 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -589.476698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.476698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.687732 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.000 local terms energy: -153.284755 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.027 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -579.884990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.884990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.366552 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.002 local terms energy: -156.539394 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -586.801302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.801302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108102 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.001 local terms energy: -160.126664 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -562.379904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.379904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037043 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.054 local terms energy: -152.431820 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -555.601669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.601669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.841721 (E_RNA) where: Base-Base interactions energy: -422.312 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.001 local terms energy: -134.089436 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -559.144478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.144478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.399228 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.004 local terms energy: -143.615021 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -551.227314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543053 (E_RNA) where: Base-Base interactions energy: -415.832 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.014 local terms energy: -135.696689 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -47.331 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -608.382721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.382721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.526392 (E_RNA) where: Base-Base interactions energy: -447.370 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.042 local terms energy: -161.114319 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.223 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: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -607.505864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.505864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.599028 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.001 local terms energy: -170.100955 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -52.230 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: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -598.499179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.499179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.928953 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.122 local terms energy: -162.387413 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -50.702 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: 313 Temperature: 1.050000 Total energy: -588.716112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.716112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.838589 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.041 local terms energy: -161.933905 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -583.239547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.549023 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.157 local terms energy: -151.020723 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -578.581658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.901488 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.042 local terms energy: -152.610886 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -563.642463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.642463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.961826 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.001 local terms energy: -160.573929 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -548.461594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.461594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.943470 (E_RNA) where: Base-Base interactions energy: -415.781 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.001 local terms energy: -133.160912 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -549.785531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.785531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.309531 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.001 local terms energy: -149.496517 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.654 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: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -540.693398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.693398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.992436 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.139 local terms energy: -138.245377 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -48.037 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: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.038901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.038901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.313665 (E_RNA) where: Base-Base interactions energy: -440.421 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.000 local terms energy: -170.892747 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -49.971 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -593.715157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865479 (E_RNA) where: Base-Base interactions energy: -443.639 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.001 local terms energy: -150.225809 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -598.932193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.932193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145093 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.000 local terms energy: -162.670436 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -51.400 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -588.744981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.744981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844568 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.001 local terms energy: -157.066808 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -594.905462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.269882 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.186 local terms energy: -157.364289 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.364 (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: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -582.104800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.104800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.193352 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.016 local terms energy: -154.415875 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -50.986 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -568.366682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.366682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.799218 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.001 local terms energy: -150.783502 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -554.900503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.900503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.980383 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.637 local terms energy: -147.392297 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -554.198406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.198406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.291951 (E_RNA) where: Base-Base interactions energy: -419.287 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.004 local terms energy: -135.000905 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -557.352813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.352813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.601424 (E_RNA) where: Base-Base interactions energy: -418.058 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.014 local terms energy: -139.903259 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -607.979782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.979782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.254884 (E_RNA) where: Base-Base interactions energy: -446.310 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.000 local terms energy: -161.944566 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -606.606035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.606035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.848658 (E_RNA) where: Base-Base interactions energy: -444.809 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.000 local terms energy: -162.038777 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -590.781593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.781593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.852177 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.001 local terms energy: -148.754124 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -584.817178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236456 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.121 local terms energy: -154.066319 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -588.528759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.528759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.780752 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.001 local terms energy: -152.271213 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -580.268592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.268592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.441036 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -163.355 Base-Backbone interact. energy: -0.001 local terms energy: -158.306731 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -49.344 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: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -559.844427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.844427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.171157 (E_RNA) where: Base-Base interactions energy: -413.756 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.010 local terms energy: -146.405442 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -47.841 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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -549.883086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.883086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.479228 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.001 local terms energy: -154.555573 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -561.820682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.820682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.981085 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.000 local terms energy: -143.579747 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -557.653236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.653236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092418 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.220 local terms energy: -147.619824 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -613.950402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.950402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.006701 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -174.681 Base-Backbone interact. energy: -0.042 local terms energy: -172.420798 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -604.933322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.933322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144499 (E_RNA) where: Base-Base interactions energy: -439.543 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.123 local terms energy: -165.478591 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -596.553283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.553283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.871896 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.007 local terms energy: -165.405561 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -591.327934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.327934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.660444 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.123 local terms energy: -161.958410 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -590.291466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626242 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.297 local terms energy: -162.935844 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -580.246032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541052 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.002 local terms energy: -160.391594 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -565.909048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.909048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.878461 (E_RNA) where: Base-Base interactions energy: -417.319 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.002 local terms energy: -149.556817 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.246 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: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -565.784167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.784167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267042 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.004 local terms energy: -146.042603 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -548.364312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.364312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.529261 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.004 local terms energy: -135.144221 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -547.573651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.573651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.883963 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.580 local terms energy: -129.292391 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -619.592139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.592139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.042393 (E_RNA) where: Base-Base interactions energy: -449.588 where: short stacking energy: -176.622 Base-Backbone interact. energy: -0.001 local terms energy: -170.453060 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -602.273062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.273062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.471117 (E_RNA) where: Base-Base interactions energy: -442.461 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.242 local terms energy: -161.050974 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -603.599019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.599019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.826035 (E_RNA) where: Base-Base interactions energy: -436.015 where: short stacking energy: -170.209 Base-Backbone interact. energy: 0.726 local terms energy: -168.536535 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -590.515835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.921862 (E_RNA) where: Base-Base interactions energy: -431.942 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.002 local terms energy: -158.978435 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -589.796040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077260 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -174.513 Base-Backbone interact. energy: -0.279 local terms energy: -148.054782 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -577.411809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.411809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.531192 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.009 local terms energy: -147.986605 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -557.196926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.196926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.478860 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.005 local terms energy: -146.211674 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -47.180 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -543.535681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.535681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.309083 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -151.468 Base-Backbone interact. energy: 0.771 local terms energy: -142.661181 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -563.470095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.470095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.795969 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.016 local terms energy: -147.415385 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -48.217 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: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -538.221020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.221020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.785718 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.005 local terms energy: -136.305038 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -611.059040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.059040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.125070 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.001 local terms energy: -168.120339 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -600.920306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.920306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.254443 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.001 local terms energy: -160.517730 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -597.224017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.224017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.533504 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.016 local terms energy: -165.241125 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -599.180031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.180031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450009 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.003 local terms energy: -160.954230 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.016 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -575.866305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.866305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987785 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.281 local terms energy: -148.328128 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.593 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: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -585.008408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.183202 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.122 local terms energy: -155.781576 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.017 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: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -561.174768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.174768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.849795 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.578 local terms energy: -143.819389 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -552.505851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.505851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.668995 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.004 local terms energy: -131.532615 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -46.142 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -557.810046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.810046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.274282 (E_RNA) where: Base-Base interactions energy: -409.205 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.160 local terms energy: -148.909140 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.356 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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -552.082942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.082942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.711641 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.002 local terms energy: -141.130969 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -611.346306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.346306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.562771 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.041 local terms energy: -167.279451 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -596.625245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.781006 (E_RNA) where: Base-Base interactions energy: -443.021 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.013 local terms energy: -153.990661 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -597.765528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.937198 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.004 local terms energy: -160.194117 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -589.898120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.898120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.163985 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.005 local terms energy: -158.801791 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -48.484 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -586.093404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342156 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.000 local terms energy: -154.762816 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -561.282025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.282025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.811935 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -160.757 Base-Backbone interact. energy: 2.088 local terms energy: -143.716658 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -571.909564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.252723 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.001 local terms energy: -154.143949 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -559.073858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639182 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.032 local terms energy: -149.652707 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -549.585341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.585341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.303903 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.001 local terms energy: -139.190372 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -539.424032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.424032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678072 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.001 local terms energy: -122.855737 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -603.449694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.449694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.531880 (E_RNA) where: Base-Base interactions energy: -440.083 where: short stacking energy: -171.707 Base-Backbone interact. energy: -0.001 local terms energy: -163.494555 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -594.819781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.819781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998855 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -169.792 Base-Backbone interact. energy: 0.476 local terms energy: -163.488285 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -591.491864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699870 (E_RNA) where: Base-Base interactions energy: -435.260 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.042 local terms energy: -156.398053 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -592.311476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.311476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.475118 (E_RNA) where: Base-Base interactions energy: -439.718 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.005 local terms energy: -152.752630 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.646 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -587.729676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.032112 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.000 local terms energy: -156.170330 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -575.606907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.606907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.079444 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.001 local terms energy: -149.299040 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -573.861609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.861609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106202 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.006 local terms energy: -144.768431 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -48.921 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -556.401105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.401105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.605036 (E_RNA) where: Base-Base interactions energy: -414.379 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.008 local terms energy: -142.279642 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -560.286705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.286705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.844474 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.149 local terms energy: -147.476809 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -554.952156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.952156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.133921 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.007 local terms energy: -144.022217 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -601.206002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.206002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.389176 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -174.105 Base-Backbone interact. energy: -0.003 local terms energy: -160.662046 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.171 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -600.928486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.077322 (E_RNA) where: Base-Base interactions energy: -442.171 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.008 local terms energy: -158.897922 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.557 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: 321 Temperature: 1.000000 Total energy: -589.660703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211215 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.130 local terms energy: -146.820838 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -596.742943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.742943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.911776 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.003 local terms energy: -157.691204 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -584.388216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.388216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.821500 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.131 local terms energy: -159.599484 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -50.825 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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -572.829668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.829668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062970 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.061 local terms energy: -150.940685 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -568.240221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.240221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.539439 (E_RNA) where: Base-Base interactions energy: -421.573 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.065 local terms energy: -146.901561 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.983 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -565.944387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.944387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.447912 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.002 local terms energy: -149.533314 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -51.436 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -550.016217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.016217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.363088 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.180 local terms energy: -133.248088 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -549.018063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.467188 (E_RNA) where: Base-Base interactions energy: -415.801 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.001 local terms energy: -133.665331 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -50.001 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -608.810365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.810365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.128525 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.001 local terms energy: -170.956470 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -49.335 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: 322 Temperature: 0.950000 Total energy: -595.471150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.512015 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.002 local terms energy: -158.854243 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -594.827373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.827373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.940680 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.002 local terms energy: -164.236132 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.936 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -594.843117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.843117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874877 (E_RNA) where: Base-Base interactions energy: -435.989 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.885226 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.514 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: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -575.609629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950313 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.002 local terms energy: -149.194430 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.842 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: 322 Temperature: 1.150000 Total energy: -572.804382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.804382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.204307 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.009 local terms energy: -160.435820 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -574.034681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.034681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.186108 (E_RNA) where: Base-Base interactions energy: -432.411 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.227 local terms energy: -141.640620 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -571.271613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.604608 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.581 local terms energy: -145.305539 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -558.762015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.762015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425683 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.002 local terms energy: -144.546426 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -540.103652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.103652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.496226 (E_RNA) where: Base-Base interactions energy: -398.929 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.003 local terms energy: -141.563658 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -43.386 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -615.560047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.560047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.743160 (E_RNA) where: Base-Base interactions energy: -446.501 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.002 local terms energy: -169.240068 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.080 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -608.959751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.959751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.358483 (E_RNA) where: Base-Base interactions energy: -447.690 where: short stacking energy: -177.195 Base-Backbone interact. energy: -0.280 local terms energy: -161.388986 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -51.467 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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -599.619327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.619327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793844 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.002 local terms energy: -161.307874 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.692 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: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -587.845862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.845862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187701 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.001 local terms energy: -163.753739 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.993 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: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -571.040820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.040820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.286524 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.005 local terms energy: -156.326007 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.381 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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -580.928172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.928172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.332638 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.005 local terms energy: -163.198076 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -575.952870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283823 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.003 local terms energy: -153.517548 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.416 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: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -563.600917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.600917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.829769 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.091 local terms energy: -139.873404 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -47.753 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -558.453095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.606855 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.001 local terms energy: -152.998928 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -532.390295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.390295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.854154 (E_RNA) where: Base-Base interactions energy: -401.680 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.002 local terms energy: -131.171718 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -44.163 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -612.159668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.159668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.521902 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.002 local terms energy: -168.049670 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -609.889735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.889735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157861 (E_RNA) where: Base-Base interactions energy: -439.691 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.001 local terms energy: -170.466082 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -607.980511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.980511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.124296 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.000 local terms energy: -171.801657 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -592.343851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.343851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.954134 (E_RNA) where: Base-Base interactions energy: -435.066 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.001 local terms energy: -157.887507 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -584.256656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.256656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.536012 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.013 local terms energy: -153.421426 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -573.741694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.741694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807112 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.002 local terms energy: -154.647955 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -47.557 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: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -569.724387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.724387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.315319 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.001 local terms energy: -158.819297 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -558.211280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.211280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.563422 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.295 local terms energy: -138.662458 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -563.713422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.713422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129143 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.001 local terms energy: -146.207528 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -530.628102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.628102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.224560 (E_RNA) where: Base-Base interactions energy: -402.731 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.291 local terms energy: -129.073326 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -601.723402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.723402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891135 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.202 local terms energy: -160.466402 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -600.211664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.378827 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.158 local terms energy: -161.554378 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -602.182583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.182583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367146 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.001 local terms energy: -163.277824 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -593.834622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.834622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947335 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.001 local terms energy: -159.749078 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.303 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: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -589.876730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.876730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103740 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.005 local terms energy: -152.155526 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -571.710012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.043261 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.002 local terms energy: -152.329279 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -48.212 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -562.788009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.788009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150898 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.057 local terms energy: -141.578617 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -553.233620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.761392 (E_RNA) where: Base-Base interactions energy: -419.486 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.004 local terms energy: -134.270960 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -49.063 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: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -556.014813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.014813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.595896 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.246 local terms energy: -142.665887 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -538.480243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.480243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.900655 (E_RNA) where: Base-Base interactions energy: -405.884 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.006 local terms energy: -133.010091 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -43.785 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -608.723985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.723985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.995335 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.001 local terms energy: -167.525318 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -604.283116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.283116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.495047 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.028 local terms energy: -168.546271 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -602.963479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.963479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.175846 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.004 local terms energy: -157.836448 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -587.047804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.047804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.131533 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.022 local terms energy: -150.230697 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -582.689019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.689019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836753 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -171.729 Base-Backbone interact. energy: -0.280 local terms energy: -150.817989 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -577.536438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.536438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.859449 (E_RNA) where: Base-Base interactions energy: -417.660 where: short stacking energy: -166.270 Base-Backbone interact. energy: 1.829 local terms energy: -162.770998 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -568.012495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.012495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159800 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.002 local terms energy: -146.901114 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -47.568 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: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -543.722325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.722325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.581154 (E_RNA) where: Base-Base interactions energy: -400.601 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.005 local terms energy: -143.975560 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -562.964638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.964638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352793 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.023 local terms energy: -143.295084 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.358 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -540.016997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.016997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.565493 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.011 local terms energy: -126.272813 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -47.714 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -608.356005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.356005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.389705 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -170.897 Base-Backbone interact. energy: -0.211 local terms energy: -161.100039 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -604.630654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.630654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.797695 (E_RNA) where: Base-Base interactions energy: -443.807 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.001 local terms energy: -160.989356 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.721208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.233456 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.001 local terms energy: -163.131518 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -584.219992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577554 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.001 local terms energy: -157.990383 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -582.021340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.336934 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.041 local terms energy: -152.017895 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -49.151 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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -584.368681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.720767 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.013 local terms energy: -161.436185 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -569.611536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.611536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.747903 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.010 local terms energy: -139.489513 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.170 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -561.720918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.720918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.159623 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.042 local terms energy: -148.690172 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -49.303 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -554.345441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.345441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739596 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.008 local terms energy: -135.792162 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -47.858 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: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -533.451840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.451840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624246 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.001 local terms energy: -133.285131 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -45.984 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -617.167765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.167765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.294717 (E_RNA) where: Base-Base interactions energy: -449.040 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.001 local terms energy: -168.253516 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -51.515 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: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -598.965439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145981 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.006 local terms energy: -164.598425 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -52.133 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: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -604.969889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.969889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.421512 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.041 local terms energy: -170.371188 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -587.489878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.986269 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.014 local terms energy: -158.564394 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -570.759262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.759262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.059234 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.009 local terms energy: -144.235183 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -48.908 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: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -575.809939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.809939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916119 (E_RNA) where: Base-Base interactions energy: -427.421 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.001 local terms energy: -148.494573 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.971 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: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -569.515911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.515911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.833728 (E_RNA) where: Base-Base interactions energy: -419.468 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.012 local terms energy: -150.354277 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -47.080 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -552.328203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963169 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.165 local terms energy: -139.950751 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -553.403466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720572 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.008 local terms energy: -143.832912 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -532.135047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.135047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.114413 (E_RNA) where: Base-Base interactions energy: -401.509 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.001 local terms energy: -131.603623 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -619.262758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.262758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.454343 (E_RNA) where: Base-Base interactions energy: -449.757 where: short stacking energy: -174.460 Base-Backbone interact. energy: -0.041 local terms energy: -170.397006 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -607.449371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.449371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.609179 (E_RNA) where: Base-Base interactions energy: -446.013 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.001 local terms energy: -161.985573 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -598.560676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.560676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918836 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -170.738 Base-Backbone interact. energy: 0.990 local terms energy: -165.674601 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -589.895301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168499 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.223 local terms energy: -158.157544 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -589.218372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.218372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565363 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.000 local terms energy: -152.958029 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -569.103204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.331212 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.004 local terms energy: -137.600940 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -570.260808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.260808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.569546 (E_RNA) where: Base-Base interactions energy: -424.481 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.046 local terms energy: -146.042477 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -51.118 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: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -562.547578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867436 (E_RNA) where: Base-Base interactions energy: -413.211 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.003 local terms energy: -149.653479 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -48.714 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: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -552.057520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.057520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.187680 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -153.641 Base-Backbone interact. energy: 0.718 local terms energy: -141.181706 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -48.663 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -536.186174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.186174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.632066 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -140.630 Base-Backbone interact. energy: -0.024 local terms energy: -134.217191 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -46.867 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: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -614.696527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.696527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.054558 (E_RNA) where: Base-Base interactions energy: -454.894 where: short stacking energy: -178.702 Base-Backbone interact. energy: -0.001 local terms energy: -160.159661 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -601.051208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.051208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.105004 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.000 local terms energy: -161.516996 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -594.443781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.721807 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -166.813 Base-Backbone interact. energy: 1.767 local terms energy: -164.202970 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -591.739381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.898272 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.015 local terms energy: -161.046146 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.432 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: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -575.387296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.586161 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.400 local terms energy: -149.922036 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -569.997998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.331325 (E_RNA) where: Base-Base interactions energy: -417.196 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.417 local terms energy: -152.718546 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.467 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: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -566.091452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.058088 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -140.389723 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -561.644256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.925932 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.239 local terms energy: -136.696861 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -555.839096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.839096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.021958 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.003 local terms energy: -140.963747 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -45.916 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: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -540.990323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.990323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.643424 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.005 local terms energy: -130.670019 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -609.465722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.465722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.714885 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.006 local terms energy: -164.809219 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.760 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: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -598.720429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.002337 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.002 local terms energy: -161.808643 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -586.864799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.864799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.033677 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -174.800 Base-Backbone interact. energy: -0.002 local terms energy: -151.305340 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -588.579790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.579790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017727 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.003 local terms energy: -164.158460 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -586.868200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.868200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041099 (E_RNA) where: Base-Base interactions energy: -422.926 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.007 local terms energy: -164.108676 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.423 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: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -575.947295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.947295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115105 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.001 local terms energy: -150.663529 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -577.149958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.149958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.474502 (E_RNA) where: Base-Base interactions energy: -434.848 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.002 local terms energy: -143.115511 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -554.262565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.262565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.064584 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.038 local terms energy: -145.670341 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -547.150305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.150305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374724 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.017 local terms energy: -135.515545 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -548.474435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.474435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.810470 (E_RNA) where: Base-Base interactions energy: -410.647 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.003 local terms energy: -138.161114 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.087 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -614.966225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.966225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.563459 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.003 local terms energy: -174.365621 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -601.485595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.485595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607683 (E_RNA) where: Base-Base interactions energy: -437.354 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.003 local terms energy: -164.250909 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -592.556390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.934481 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.137 local terms energy: -157.056353 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -591.939593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326230 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.003 local terms energy: -156.017057 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -593.666475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.666475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.749043 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.000 local terms energy: -156.781728 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -580.670777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.670777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.045311 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.004 local terms energy: -154.436735 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.944 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -568.397920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.397920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890820 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.001 local terms energy: -147.895396 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -561.252235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.252235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.730598 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.001 local terms energy: -142.875415 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -559.980952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.980952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.291965 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.124 local terms energy: -150.380711 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -48.715 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: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -553.325315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.325315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.590883 (E_RNA) where: Base-Base interactions energy: -409.341 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.027 local terms energy: -144.223488 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -47.622 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: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -612.347496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.347496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.358018 (E_RNA) where: Base-Base interactions energy: -445.807 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.015 local terms energy: -166.555893 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -609.755020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.755020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.922921 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.042 local terms energy: -166.893474 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -602.848303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.848303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991999 (E_RNA) where: Base-Base interactions energy: -440.159 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.042 local terms energy: -162.791180 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -603.055419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.055419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.315855 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.008 local terms energy: -164.811966 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.258 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: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -580.932577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175842 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.002 local terms energy: -146.407682 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -577.114663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.681996 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.001 local terms energy: -149.952458 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -48.915 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: 333 Temperature: 1.200000 Total energy: -559.443948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.913763 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.009 local terms energy: -150.165387 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -552.846004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.846004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088002 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.009 local terms energy: -131.821722 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -45.862 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -558.216742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.216742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.718866 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.001 local terms energy: -149.864243 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -47.978 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -543.872455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.248287 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.006 local terms energy: -139.045097 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -611.563486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.563486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.709504 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.002 local terms energy: -169.500931 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.716899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.856015 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.002 local terms energy: -159.091350 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.754 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -594.553252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.553252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.865664 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.003 local terms energy: -164.129808 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.592 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -600.689576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.689576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.895494 (E_RNA) where: Base-Base interactions energy: -438.559 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.003 local terms energy: -162.333879 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -580.126118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.126118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360498 (E_RNA) where: Base-Base interactions energy: -427.168 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.000 local terms energy: -153.192395 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -567.489033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.489033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.664559 (E_RNA) where: Base-Base interactions energy: -422.182 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.183 local terms energy: -145.299914 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -49.991 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: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -572.051338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.051338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510277 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.002 local terms energy: -155.212246 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.306 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -558.763848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.763848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.987331 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.005 local terms energy: -146.442902 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -555.504215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.504215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.680194 (E_RNA) where: Base-Base interactions energy: -416.942 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.125 local terms energy: -138.613478 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -543.533521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.782908 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.292 local terms energy: -131.476012 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -48.154 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: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -608.607702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.607702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749464 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -176.416 Base-Backbone interact. energy: -0.000 local terms energy: -167.806163 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -601.612002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.612002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723168 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.002 local terms energy: -164.728954 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -52.020 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -594.466157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583411 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.123 local terms energy: -158.584712 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -591.809840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.809840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241060 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.001 local terms energy: -159.935641 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.271 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: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -584.395396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.395396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838164 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -172.814 Base-Backbone interact. energy: -0.043 local terms energy: -145.215473 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -583.505046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.505046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.817906 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.001 local terms energy: -160.457095 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -51.981 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -567.490151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.987338 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.007 local terms energy: -137.752847 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -48.387 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -561.763465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.763465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.919764 (E_RNA) where: Base-Base interactions energy: -416.429 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.001 local terms energy: -145.490430 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -50.505 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: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -552.589661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.589661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.878308 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.006 local terms energy: -142.084343 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -537.901298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.901298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.615856 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -149.878 Base-Backbone interact. energy: 0.600 local terms energy: -135.618511 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -47.877 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -610.616218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.616218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.707265 (E_RNA) where: Base-Base interactions energy: -442.017 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.012 local terms energy: -168.678582 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -604.818611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.818611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184142 (E_RNA) where: Base-Base interactions energy: -441.646 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.163 local terms energy: -163.375424 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -600.917171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.917171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.153721 (E_RNA) where: Base-Base interactions energy: -443.906 where: short stacking energy: -174.258 Base-Backbone interact. energy: -0.001 local terms energy: -157.246736 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -588.840721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.840721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150480 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.007 local terms energy: -153.362300 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.613 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -587.563527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.563527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.919567 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -161.179226 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -569.591959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.591959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926786 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.006 local terms energy: -153.976864 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -570.937210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.937210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220374 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.002 local terms energy: -142.919591 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.720 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -567.740443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.740443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074990 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.046 local terms energy: -148.967491 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -547.150772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.150772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.548701 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.132 local terms energy: -140.089953 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -46.860 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -542.490786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.897980 (E_RNA) where: Base-Base interactions energy: -412.041 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.241 local terms energy: -131.481040 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -618.688882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.688882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.892215 (E_RNA) where: Base-Base interactions energy: -457.472 where: short stacking energy: -175.574 Base-Backbone interact. energy: -0.002 local terms energy: -161.417937 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.217 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: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -608.350795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.350795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.394501 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.122 local terms energy: -170.358125 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -594.544293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.544293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164313 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.412 local terms energy: -159.574319 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -591.956081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.033485 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.122 local terms energy: -157.303037 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.187 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: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -588.543111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.543111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.715909 (E_RNA) where: Base-Base interactions energy: -428.246 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.000 local terms energy: -160.469109 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -50.989 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -581.756294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052709 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.001 local terms energy: -150.342762 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -555.694467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.694467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.892104 (E_RNA) where: Base-Base interactions energy: -401.988 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.002 local terms energy: -154.137625 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -557.826727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.098008 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.006 local terms energy: -143.153239 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -558.850606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.769731 (E_RNA) where: Base-Base interactions energy: -417.165 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.001 local terms energy: -146.629581 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -524.791558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.791558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.256218 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.012 local terms energy: -136.064728 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -603.245135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.245135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.309641 (E_RNA) where: Base-Base interactions energy: -445.364 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.043 local terms energy: -157.901836 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.539 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -605.573238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.573238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.974876 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.001 local terms energy: -163.884377 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -52.047 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: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -589.793088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989562 (E_RNA) where: Base-Base interactions energy: -435.175 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.002 local terms energy: -154.812811 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -590.550832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.550832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.906422 (E_RNA) where: Base-Base interactions energy: -431.762 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.000 local terms energy: -159.143892 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -581.174412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703949 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.291 local terms energy: -149.982840 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -52.118 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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -579.960171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.960171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327400 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -170.062 Base-Backbone interact. energy: -0.581 local terms energy: -150.530986 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.650 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: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -576.552743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.552743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.837185 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.001 local terms energy: -147.729931 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -568.384659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.384659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.702545 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.001 local terms energy: -150.672073 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -556.240270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.240270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.610992 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -158.938 Base-Backbone interact. energy: 1.576 local terms energy: -139.687451 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -534.848103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.848103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.644331 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.001 local terms energy: -124.153378 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -605.074611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.074611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101645 (E_RNA) where: Base-Base interactions energy: -445.415 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.005 local terms energy: -159.682416 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.176 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: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -606.721184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.721184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.982405 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.123 local terms energy: -167.878830 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -51.937 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -583.318515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.318515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.627189 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.228 local terms energy: -152.758289 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -585.591187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747621 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.018 local terms energy: -153.670332 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -585.173758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.621022 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.003 local terms energy: -158.560685 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -575.094102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.094102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479519 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.001 local terms energy: -146.341021 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.008 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: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -563.016009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.540639 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.771 local terms energy: -150.551894 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -566.612705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938316 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.002 local terms energy: -146.132606 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -554.036093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.036093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.309278 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.212 local terms energy: -129.650985 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -526.176598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.176598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.636438 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.190 local terms energy: -133.409644 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -46.734 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: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -608.072860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.260080 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.000 local terms energy: -167.434400 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.834 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -603.466712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.466712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.911575 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -172.257 Base-Backbone interact. energy: -0.001 local terms energy: -166.761555 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -49.641 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -593.068428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.068428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537129 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.025 local terms energy: -155.104842 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -590.545403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.545403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329231 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.005 local terms energy: -164.361426 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -588.184029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.372173 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.122 local terms energy: -167.283602 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -52.810 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -575.490263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.490263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702228 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.050 local terms energy: -152.721422 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -577.932516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.932516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.129017 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.001 local terms energy: -155.142305 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -558.681716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.681716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.762239 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.310 local terms energy: -130.326139 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -555.749791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140409 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.000 local terms energy: -131.611813 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -523.902086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.902086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.227392 (E_RNA) where: Base-Base interactions energy: -404.359 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.117 local terms energy: -119.751195 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -613.380944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.380944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.493414 (E_RNA) where: Base-Base interactions energy: -443.618 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.002 local terms energy: -169.873682 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -603.660544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.310846 (E_RNA) where: Base-Base interactions energy: -443.997 where: short stacking energy: -173.922 Base-Backbone interact. energy: -0.000 local terms energy: -160.314043 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -606.146455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.146455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.620837 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.008 local terms energy: -170.023967 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -51.700 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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -593.871848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.871848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219817 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.006 local terms energy: -154.002786 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -586.217039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.378015 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.001 local terms energy: -154.342047 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -47.823 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: 341 Temperature: 1.150000 Total energy: -581.475436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.475436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.655586 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.004 local terms energy: -150.933505 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.885 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -576.692334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.692334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.843019 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.013 local terms energy: -154.035179 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -561.789082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.789082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.148213 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.002 local terms energy: -141.796078 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -562.505845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.505845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346638 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.002 local terms energy: -144.384491 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -525.249675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.249675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.363128 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -145.389 Base-Backbone interact. energy: 1.342 local terms energy: -128.828711 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -45.304 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: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -605.621594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.621594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813482 (E_RNA) where: Base-Base interactions energy: -445.474 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.413 local terms energy: -159.927132 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.893 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -601.791324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891004 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.281 local terms energy: -159.937857 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -51.449 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: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -598.082160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.082160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401647 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.021 local terms energy: -167.852169 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -596.950642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101892 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.005 local terms energy: -162.142241 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -586.299323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.299323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.952845 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.240 local terms energy: -160.486483 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -579.117173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.117173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446049 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.002 local terms energy: -150.787097 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -570.641275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.085132 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.122 local terms energy: -149.063735 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -46.564 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -566.684610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183395 (E_RNA) where: Base-Base interactions energy: -414.868 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.122 local terms energy: -152.192615 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -530.035182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.035182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.601519 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -147.594 Base-Backbone interact. energy: -0.257 local terms energy: -136.419794 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -45.791 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -542.465522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.465522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.739683 (E_RNA) where: Base-Base interactions energy: -403.253 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.001 local terms energy: -139.692119 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -9.970 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -611.451064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.451064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.578367 (E_RNA) where: Base-Base interactions energy: -449.792 where: short stacking energy: -174.498 Base-Backbone interact. energy: -0.005 local terms energy: -162.103397 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -607.090606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.090606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.185549 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.001 local terms energy: -161.922781 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -51.850 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: 343 Temperature: 1.000000 Total energy: -595.721251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.721251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874294 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.002 local terms energy: -163.822707 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -585.567064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.567064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785406 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.042 local terms energy: -157.711304 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -587.603237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996765 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.017 local terms energy: -152.934315 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -576.682388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.682388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.203908 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.004 local terms energy: -145.323532 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -572.104049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.104049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272897 (E_RNA) where: Base-Base interactions energy: -421.673 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.002 local terms energy: -150.597755 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.574 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -564.496959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.496959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.602961 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.001 local terms energy: -139.317115 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -49.181 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -525.060422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.060422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.640392 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -135.486 Base-Backbone interact. energy: -0.060 local terms energy: -140.748026 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -47.303 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -543.589548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.589548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.869609 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.004 local terms energy: -134.104602 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -612.268394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.268394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.529736 (E_RNA) where: Base-Base interactions energy: -445.685 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.001 local terms energy: -166.844032 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.558976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.558976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.888416 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.197 local terms energy: -154.499403 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -596.938955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185806 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.001 local terms energy: -157.612447 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -590.113183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.113183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481384 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.004 local terms energy: -160.952889 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.672 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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -586.261366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.261366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.406412 (E_RNA) where: Base-Base interactions energy: -429.408 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.123 local terms energy: -158.370058 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -570.817844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283873 (E_RNA) where: Base-Base interactions energy: -419.409 where: short stacking energy: -161.940 Base-Backbone interact. energy: 1.793 local terms energy: -153.667086 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -563.272435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.272435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.748260 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.010 local terms energy: -148.645070 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -561.147676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.147676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.720444 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.001 local terms energy: -145.523751 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -544.074882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.074882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237901 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.003 local terms energy: -134.939434 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.163 (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: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -525.666041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.666041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.006655 (E_RNA) where: Base-Base interactions energy: -392.895 where: short stacking energy: -148.751 Base-Backbone interact. energy: -0.242 local terms energy: -132.869572 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -46.349 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: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -614.119341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.119341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.270431 (E_RNA) where: Base-Base interactions energy: -448.680 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.005 local terms energy: -165.585526 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.835 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: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -600.959469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084868 (E_RNA) where: Base-Base interactions energy: -449.384 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.005 local terms energy: -151.762398 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -602.186305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.186305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.473450 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.028 local terms energy: -165.639343 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -593.381183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.381183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531474 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.007 local terms energy: -159.527689 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -51.004 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -580.626093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.626093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.050258 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.000 local terms energy: -151.959662 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -569.698996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823215 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.006 local terms energy: -151.400640 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -571.411759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.411759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.979419 (E_RNA) where: Base-Base interactions energy: -412.504 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.017 local terms energy: -159.458064 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -51.266 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: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -557.195343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.195343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.495495 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.452 local terms energy: -149.307610 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -525.388147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.388147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.820164 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.413 local terms energy: -122.928697 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -539.154429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.154429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.577555 (E_RNA) where: Base-Base interactions energy: -402.308 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.338 local terms energy: -136.931457 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -45.206 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: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -612.273705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.273705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.599277 (E_RNA) where: Base-Base interactions energy: -445.999 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.001 local terms energy: -166.599392 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -599.782671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.782671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025209 (E_RNA) where: Base-Base interactions energy: -446.377 where: short stacking energy: -174.192 Base-Backbone interact. energy: 0.030 local terms energy: -153.678335 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -605.434341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.434341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.681232 (E_RNA) where: Base-Base interactions energy: -443.141 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.001 local terms energy: -163.684855 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -583.909743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.909743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077635 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.007 local terms energy: -152.480995 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -587.553323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.553323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.820694 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.001 local terms energy: -154.300055 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -563.645883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848310 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.010 local terms energy: -152.483089 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -581.661847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.902461 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.028 local terms energy: -157.491422 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -556.000605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.000605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.427834 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.003 local terms energy: -144.178460 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -543.307497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.307497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620706 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.002 local terms energy: -137.370324 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -46.855 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: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -545.867020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.867020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.229334 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.060 local terms energy: -136.841829 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -48.580 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: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -600.367792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.459034 (E_RNA) where: Base-Base interactions energy: -446.039 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.240 local terms energy: -154.180878 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.991 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -603.751402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.751402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.776070 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.230 local terms energy: -159.176772 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -604.124602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.124602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411279 (E_RNA) where: Base-Base interactions energy: -439.525 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.240 local terms energy: -165.286685 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -595.387075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.387075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591529 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.000 local terms energy: -157.204099 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -51.717 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -582.735611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.735611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050010 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.012 local terms energy: -154.876693 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -587.305587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.654493 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.006 local terms energy: -161.280865 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -570.711472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.711472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.998156 (E_RNA) where: Base-Base interactions energy: -415.337 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.054 local terms energy: -155.738554 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -551.236830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.236830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639050 (E_RNA) where: Base-Base interactions energy: -408.535 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.001 local terms energy: -143.102545 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -547.831482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.207100 (E_RNA) where: Base-Base interactions energy: -404.524 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.018 local terms energy: -144.490330 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -543.360615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.360615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710168 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.002 local terms energy: -126.005599 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -6.573 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -46.090 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -611.234197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.234197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.501307 (E_RNA) where: Base-Base interactions energy: -444.860 where: short stacking energy: -175.130 Base-Backbone interact. energy: -0.043 local terms energy: -166.598667 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.327 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -592.437028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.437028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.504223 (E_RNA) where: Base-Base interactions energy: -430.589 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.001 local terms energy: -161.914580 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -591.418647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807526 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.001 local terms energy: -150.111681 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -589.544903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.544903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691250 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.290 local terms energy: -162.966527 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.431 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: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -596.715075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110873 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.007 local terms energy: -161.227526 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -580.490834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.490834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.755551 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -167.412 Base-Backbone interact. energy: 0.200 local terms energy: -151.570550 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -569.062155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.062155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294131 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.000 local terms energy: -152.260249 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -540.143327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.143327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.245525 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.001 local terms energy: -127.490620 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -45.913 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -553.169559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.169559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.600893 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.014 local terms energy: -143.458598 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -540.585592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.585592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.185660 (E_RNA) where: Base-Base interactions energy: -397.734 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.078 local terms energy: -143.954365 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -610.500684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.500684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.773497 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.049 local terms energy: -164.638762 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -601.769847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.769847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809427 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.002 local terms energy: -164.364926 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -594.688004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.002069 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -175.441 Base-Backbone interact. energy: 0.643 local terms energy: -157.960032 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -51.713 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: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -586.126216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.126216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535327 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.176 local terms energy: -165.630476 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -51.951 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -577.688048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.688048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012023 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.002 local terms energy: -148.745633 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -47.655 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -568.748798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.748798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.928370 (E_RNA) where: Base-Base interactions energy: -431.510 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.001 local terms energy: -137.417925 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -47.212 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: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -560.437518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.437518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.085241 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.642 local terms energy: -146.786797 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -558.968040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.968040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111780 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.006 local terms energy: -145.394458 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -48.096 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: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -541.285673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.285673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.418831 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.014 local terms energy: -121.769735 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -43.802 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: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -553.948817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328433 (E_RNA) where: Base-Base interactions energy: -418.249 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.220 local terms energy: -135.859590 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -51.557 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: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -613.364676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.364676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.472149 (E_RNA) where: Base-Base interactions energy: -445.138 where: short stacking energy: -176.851 Base-Backbone interact. energy: -0.003 local terms energy: -168.331127 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -596.878755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.159796 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.014 local terms energy: -155.854793 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -47.257 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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -597.966244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.966244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388962 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.000 local terms energy: -164.185132 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.540 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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -595.147354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.147354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.512886 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.041 local terms energy: -161.644760 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.021 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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -583.297817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.659167 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -168.007 Base-Backbone interact. energy: -0.001 local terms energy: -143.215916 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -557.017403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.373700 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -159.696 Base-Backbone interact. energy: 0.024 local terms energy: -139.823495 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -47.322 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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -571.015111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.015111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.421992 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.003 local terms energy: -147.310142 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -47.246 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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -573.772955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.772955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.222450 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.003 local terms energy: -148.610465 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -575.349706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.649332 (E_RNA) where: Base-Base interactions energy: -436.006 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.011 local terms energy: -139.632669 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -539.755504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.755504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.194457 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.339 local terms energy: -140.241629 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -49.391 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: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -605.357366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.357366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675933 (E_RNA) where: Base-Base interactions energy: -448.029 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.005 local terms energy: -157.642347 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.608 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: 351 Temperature: 0.950000 Total energy: -606.501059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.501059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.550237 (E_RNA) where: Base-Base interactions energy: -448.561 where: short stacking energy: -172.911 Base-Backbone interact. energy: -0.002 local terms energy: -157.988002 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -598.597330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.767414 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -172.591 Base-Backbone interact. energy: -0.001 local terms energy: -156.554727 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -592.333596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.333596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683984 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.001 local terms energy: -159.604409 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -585.295552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.295552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576092 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.032 local terms energy: -151.580953 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -569.328755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.853241 (E_RNA) where: Base-Base interactions energy: -429.001 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.002 local terms energy: -140.850265 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.123 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: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -560.349038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.722362 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -160.123 Base-Backbone interact. energy: 3.344 local terms energy: -142.743703 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -48.193 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -552.876594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.876594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.198660 (E_RNA) where: Base-Base interactions energy: -415.497 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.577 local terms energy: -137.124607 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -557.967806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.967806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.134137 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.003 local terms energy: -139.485771 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -530.589518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.589518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886694 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -147.862 Base-Backbone interact. energy: -0.032 local terms energy: -128.891828 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -45.871 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: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -611.515835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.515835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.626228 (E_RNA) where: Base-Base interactions energy: -444.883 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.002 local terms energy: -166.741662 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.723 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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -606.423676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.423676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.464639 (E_RNA) where: Base-Base interactions energy: -439.309 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.046 local terms energy: -167.110028 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -606.726676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.726676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.081091 (E_RNA) where: Base-Base interactions energy: -445.708 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.000 local terms energy: -161.531269 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -585.041136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252501 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.019 local terms energy: -155.854510 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -49.682 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -576.881707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135438 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.006 local terms energy: -142.504162 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -47.722 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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -588.556784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.936613 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.220 local terms energy: -153.859165 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -556.564849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.564849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.931689 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.003 local terms energy: -132.027538 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -546.352028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.352028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.646545 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.002 local terms energy: -137.382907 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -551.005689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490304 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.006 local terms energy: -136.713299 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -46.703 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -552.855134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.855134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914304 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.003 local terms energy: -142.842321 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.444310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.444310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.770762 (E_RNA) where: Base-Base interactions energy: -453.471 where: short stacking energy: -176.639 Base-Backbone interact. energy: -0.001 local terms energy: -153.299153 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -607.149468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.149468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.281748 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.017 local terms energy: -166.128715 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -599.645125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.826180 (E_RNA) where: Base-Base interactions energy: -444.045 where: short stacking energy: -177.064 Base-Backbone interact. energy: -0.011 local terms energy: -155.770284 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -578.639414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.639414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.670149 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.001 local terms energy: -140.828370 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -584.503568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.503568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.720201 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.003 local terms energy: -157.876261 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -563.127141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.127141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.496458 (E_RNA) where: Base-Base interactions energy: -423.735 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.008 local terms energy: -139.753686 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -570.063538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.063538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.402281 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.019 local terms energy: -143.975976 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -569.697133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.697133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040730 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.002 local terms energy: -149.300849 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -550.314889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.314889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.019687 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.002 local terms energy: -139.592380 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -48.508 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -559.497990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.497990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.767943 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.004 local terms energy: -147.862300 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.728 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: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -614.897426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.897426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.048846 (E_RNA) where: Base-Base interactions energy: -452.712 where: short stacking energy: -177.404 Base-Backbone interact. energy: -0.044 local terms energy: -162.293493 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -51.045 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: 354 Temperature: 0.950000 Total energy: -597.800321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.800321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157138 (E_RNA) where: Base-Base interactions energy: -435.406 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.128 local terms energy: -162.622638 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -608.644280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.644280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.858332 (E_RNA) where: Base-Base interactions energy: -439.453 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.003 local terms energy: -169.402118 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -584.820919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.820919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.148146 (E_RNA) where: Base-Base interactions energy: -427.687 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.003 local terms energy: -159.758271 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -582.464348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.464348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.508930 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.042 local terms energy: -145.717625 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -564.524508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.524508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.732275 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.307 local terms energy: -142.892424 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -581.229817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.462028 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.000 local terms energy: -152.033990 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -553.017053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.017053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.330843 (E_RNA) where: Base-Base interactions energy: -410.281 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.285 local terms energy: -143.708011 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -543.958004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.958004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.276081 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -158.522 Base-Backbone interact. energy: 1.320 local terms energy: -137.914253 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -45.362 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -543.387525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.387525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089388 (E_RNA) where: Base-Base interactions energy: -408.244 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.312 local terms energy: -135.534068 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -49.629 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: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -610.354731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.354731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.649222 (E_RNA) where: Base-Base interactions energy: -449.396 where: short stacking energy: -174.760 Base-Backbone interact. energy: -0.041 local terms energy: -161.211851 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -610.018877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.018877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.317843 (E_RNA) where: Base-Base interactions energy: -444.472 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.183 local terms energy: -165.662892 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.661 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: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -588.493628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.493628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577049 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.003 local terms energy: -150.724527 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -589.051648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441925 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.239 local terms energy: -165.024079 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -580.394030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673463 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.130 local terms energy: -158.287391 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -567.699054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213471 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.027 local terms energy: -146.941858 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -566.963207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.963207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073297 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.002 local terms energy: -143.139408 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.761 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: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -567.399170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.399170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.025795 (E_RNA) where: Base-Base interactions energy: -421.193 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.042 local terms energy: -146.791257 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -548.314243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.314243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.502373 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.612 local terms energy: -146.834111 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -49.883 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -555.253959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.253959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.757199 (E_RNA) where: Base-Base interactions energy: -410.903 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.287 local terms energy: -144.566848 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -49.606 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -609.286809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.286809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.472628 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -170.439 Base-Backbone interact. energy: -0.010 local terms energy: -166.503924 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -615.189423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.189423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.559388 (E_RNA) where: Base-Base interactions energy: -437.995 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.000 local terms energy: -177.564084 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -589.809418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.809418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.135237 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.000 local terms energy: -160.321237 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -587.488928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.488928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.639692 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.042 local terms energy: -154.407537 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -573.780214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.780214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.107468 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.042 local terms energy: -150.192179 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -581.692466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.692466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943147 (E_RNA) where: Base-Base interactions energy: -424.481 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.006 local terms energy: -157.456771 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -51.017 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -571.960641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.528380 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.019 local terms energy: -162.076682 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -46.514 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: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -557.258525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749589 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.001 local terms energy: -147.157504 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -48.360 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: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -560.187636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.187636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.638698 (E_RNA) where: Base-Base interactions energy: -412.408 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.020 local terms energy: -148.210842 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -48.337 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: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -544.886139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.886139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.139376 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.003 local terms energy: -139.441375 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -48.302 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: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -606.354144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.354144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.865459 (E_RNA) where: Base-Base interactions energy: -444.065 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.171 local terms energy: -162.629557 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -609.057050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.057050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.208250 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.001 local terms energy: -168.898696 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -51.640 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: 357 Temperature: 1.000000 Total energy: -594.270649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.270649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509071 (E_RNA) where: Base-Base interactions energy: -443.916 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.001 local terms energy: -150.591979 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -593.610705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.610705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732195 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.000 local terms energy: -151.956127 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.779 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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -580.997675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.997675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.256685 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.145 local terms energy: -160.436580 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -573.162349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.162349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266165 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -154.195 Base-Backbone interact. energy: 0.038 local terms energy: -154.351914 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -47.056 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: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -585.980259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.980259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210804 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.001 local terms energy: -156.575021 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -48.348 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: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -564.474468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.603983 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.004 local terms energy: -136.194074 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.588 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -543.182938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.182938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310656 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -148.803 Base-Backbone interact. energy: 0.139 local terms energy: -153.630487 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -44.041 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: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -538.606969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.606969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084032 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.003 local terms energy: -143.841990 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -46.384 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -607.625036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.625036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.855702 (E_RNA) where: Base-Base interactions energy: -446.508 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.001 local terms energy: -161.347431 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -46.257 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -597.185048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.185048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.245953 (E_RNA) where: Base-Base interactions energy: -442.024 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.286 local terms energy: -155.048018 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -600.303391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.303391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.559901 (E_RNA) where: Base-Base interactions energy: -440.057 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.001 local terms energy: -160.501140 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -584.396468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802143 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.051 local terms energy: -161.817016 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -565.404700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610625 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.004 local terms energy: -136.819319 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -574.499397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.499397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129917 (E_RNA) where: Base-Base interactions energy: -417.275 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.292 local terms energy: -157.562039 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.451 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -569.343517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.343517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587962 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.004 local terms energy: -156.221424 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -571.272600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.272600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.440160 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.000 local terms energy: -151.957065 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -541.783164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.783164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.310448 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.005 local terms energy: -140.342739 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -45.998 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -536.302230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.302230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.380127 (E_RNA) where: Base-Base interactions energy: -389.064 where: short stacking energy: -148.399 Base-Backbone interact. energy: -0.026 local terms energy: -148.289942 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -609.596891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.772863 (E_RNA) where: Base-Base interactions energy: -444.253 where: short stacking energy: -173.710 Base-Backbone interact. energy: -0.001 local terms energy: -166.257212 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -611.542013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.631180 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.001 local terms energy: -169.202815 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -594.107933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.737221 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.002 local terms energy: -163.862063 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -593.491045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.491045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729329 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.000 local terms energy: -153.695775 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -583.496182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.496182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.901083 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.001 local terms energy: -149.494111 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -585.142124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.553097 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.575 local terms energy: -156.870585 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.162 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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -571.116508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.116508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523141 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.002 local terms energy: -147.882408 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -565.338922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.338922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.964152 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.001 local terms energy: -150.532614 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -538.048037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.048037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.103591 (E_RNA) where: Base-Base interactions energy: -399.792 where: short stacking energy: -143.872 Base-Backbone interact. energy: -0.001 local terms energy: -138.310799 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -46.507 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -546.891522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.891522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.080346 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.003 local terms energy: -137.225457 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -49.241 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -607.447160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.447160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.918667 (E_RNA) where: Base-Base interactions energy: -450.314 where: short stacking energy: -175.215 Base-Backbone interact. energy: -0.001 local terms energy: -158.092700 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -603.034956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.034956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.073838 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.001 local terms energy: -165.656986 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -594.096853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.096853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235581 (E_RNA) where: Base-Base interactions energy: -430.072 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.001 local terms energy: -164.162716 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -594.675517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.675517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.816972 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.284 local terms energy: -160.635576 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -36.104 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -583.250234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.250234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.418976 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.002 local terms energy: -158.060972 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.461 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: 360 Temperature: 1.150000 Total energy: -582.818648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.127502 (E_RNA) where: Base-Base interactions energy: -422.115 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.002 local terms energy: -161.010608 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.818 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -570.510835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717275 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.010 local terms energy: -145.881147 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.084 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: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -569.013520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.013520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256350 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.004 local terms energy: -146.378285 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -557.366118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.366118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465835 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.002 local terms energy: -139.432196 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.139 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -539.133324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.133324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.432539 (E_RNA) where: Base-Base interactions energy: -410.767 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.214 local terms energy: -128.451245 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -49.569 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -610.523252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.523252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.712521 (E_RNA) where: Base-Base interactions energy: -451.310 where: short stacking energy: -176.657 Base-Backbone interact. energy: -0.001 local terms energy: -159.665252 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -601.368629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.448804 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.001 local terms energy: -162.400405 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -586.980722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.056633 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.002 local terms energy: -155.870627 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -51.502 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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -593.086036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122443 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.163 local terms energy: -155.947437 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -577.602430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.888998 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.001 local terms energy: -156.303421 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -563.037069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.310558 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -160.874 Base-Backbone interact. energy: 1.102 local terms energy: -144.673188 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -569.993015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.993015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490953 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -161.156 Base-Backbone interact. energy: 0.832 local terms energy: -151.980367 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -554.321835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.563841 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.001 local terms energy: -144.459079 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.870 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: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -549.144261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.522234 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.001 local terms energy: -142.842590 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -46.268 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: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -535.888477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.888477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.826804 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.579 local terms energy: -137.107842 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -47.598 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: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -607.464953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.464953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.650540 (E_RNA) where: Base-Base interactions energy: -447.686 where: short stacking energy: -174.852 Base-Backbone interact. energy: -0.134 local terms energy: -159.831058 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -606.525864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.525864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.595164 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.010 local terms energy: -165.244390 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -51.749 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -600.892945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.892945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.111141 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.001 local terms energy: -166.083758 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -588.571670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.571670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.902286 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.123 local terms energy: -163.104222 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.768 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -578.262659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474817 (E_RNA) where: Base-Base interactions energy: -429.271 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.126 local terms energy: -149.078432 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -574.911126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.911126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.177309 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.004 local terms energy: -151.288163 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -558.458223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.921008 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.001 local terms energy: -144.586940 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -49.346 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: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -555.794720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.794720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182430 (E_RNA) where: Base-Base interactions energy: -411.618 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.006 local terms energy: -144.558972 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -45.879 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -543.817422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.817422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.467505 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.024 local terms energy: -133.614103 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -529.336531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.336531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.128761 (E_RNA) where: Base-Base interactions energy: -380.950 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.006 local terms energy: -149.172096 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -42.661 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: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -606.725627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.028027 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -176.913 Base-Backbone interact. energy: -0.082 local terms energy: -163.061845 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -605.438081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.438081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.828416 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -176.074 Base-Backbone interact. energy: -0.300 local terms energy: -162.550497 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -603.728398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.821063 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.002 local terms energy: -163.555162 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -585.531715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.531715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.818865 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.009 local terms energy: -150.560301 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.233 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -596.897428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.999525 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.282 local terms energy: -164.847113 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.961 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: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -564.582529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.582529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019168 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.001 local terms energy: -140.414963 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -47.264 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: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -580.980903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.980903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425823 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -173.782 Base-Backbone interact. energy: -0.280 local terms energy: -152.054525 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -52.093 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -560.142868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.142868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.645110 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.137 local terms energy: -138.346100 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -538.966183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.966183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.193926 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.029 local terms energy: -133.974278 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -530.178684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.178684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.501120 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.002 local terms energy: -137.138466 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 1.322 (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: 364 Temperature: 0.900000 Total energy: -617.257003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.257003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.432820 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.001 local terms energy: -172.482990 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -50.150 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: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -612.416696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.416696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.684157 (E_RNA) where: Base-Base interactions energy: -443.757 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.004 local terms energy: -168.923868 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.379 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -601.986378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.336025 (E_RNA) where: Base-Base interactions energy: -447.184 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.399 local terms energy: -154.752244 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.729 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -593.357523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.727128 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.005 local terms energy: -155.544661 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.296 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: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -566.131370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.131370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.536338 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.001 local terms energy: -137.553308 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -587.613542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.613542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.812879 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.001 local terms energy: -156.246862 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.157 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -573.094039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.716982 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.001 local terms energy: -153.853007 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -51.659 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -552.380016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.380016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.640058 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.003 local terms energy: -143.398509 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -48.876 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: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -536.647120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.647120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.414687 (E_RNA) where: Base-Base interactions energy: -404.643 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.040 local terms energy: -133.227260 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -546.773771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.874816 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.002 local terms energy: -132.642645 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -608.789104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.789104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.995390 (E_RNA) where: Base-Base interactions energy: -440.809 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.001 local terms energy: -168.186006 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -50.704 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: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -609.815469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.815469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.092624 (E_RNA) where: Base-Base interactions energy: -446.098 where: short stacking energy: -174.361 Base-Backbone interact. energy: -0.001 local terms energy: -163.993280 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.484 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: 365 Temperature: 1.000000 Total energy: -597.460465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.460465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.635918 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.041 local terms energy: -163.757884 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.658 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -592.710952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.985723 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.002 local terms energy: -149.584292 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.286 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: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -578.840194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.840194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.087683 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.240 local terms energy: -153.477622 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -581.978963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370912 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.004 local terms energy: -145.250309 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.392 (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: 365 Temperature: 1.200000 Total energy: -577.976636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404750 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.003 local terms energy: -159.138652 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -560.696425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.696425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.023079 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.240 local terms energy: -144.440243 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -49.521 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -545.311847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.311847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.622439 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.051 local terms energy: -125.364179 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -46.612 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: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -545.885768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.313300 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.004 local terms energy: -144.282809 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -611.445509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.445509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.637850 (E_RNA) where: Base-Base interactions energy: -447.839 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.001 local terms energy: -163.797356 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -51.486 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -607.372682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.372682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.728761 (E_RNA) where: Base-Base interactions energy: -441.661 where: short stacking energy: -175.097 Base-Backbone interact. energy: -0.004 local terms energy: -166.063576 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -52.258 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: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -602.301607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.301607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891827 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.006 local terms energy: -169.157010 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -51.425 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: 366 Temperature: 1.050000 Total energy: -596.721093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.064500 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.166 local terms energy: -161.780641 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -48.771 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: 366 Temperature: 1.100000 Total energy: -592.493928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.493928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.666886 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.001 local terms energy: -154.170206 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.859 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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -571.692152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.692152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.960694 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.003 local terms energy: -145.219089 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -48.643 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -572.804102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.804102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.370859 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.002 local terms energy: -148.991173 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -566.296225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.296225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549864 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.001 local terms energy: -157.399510 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -50.624 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: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -543.923261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.923261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.381220 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.041 local terms energy: -133.681284 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -543.917942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.917942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.315209 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -155.450 Base-Backbone interact. energy: -0.004 local terms energy: -130.047304 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -613.430602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.430602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.691854 (E_RNA) where: Base-Base interactions energy: -446.775 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.002 local terms energy: -166.915051 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -611.983493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.983493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.035160 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.000 local terms energy: -168.199569 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -52.207 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: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -590.728025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.998776 (E_RNA) where: Base-Base interactions energy: -441.198 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.001 local terms energy: -149.799397 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -592.451389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.832161 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.002 local terms energy: -157.143595 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -595.375255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.375255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.706598 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.001 local terms energy: -167.164006 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -49.657 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: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -576.200752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.200752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.640719 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.003 local terms energy: -146.991431 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -555.344906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.344906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738345 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.010 local terms energy: -142.056183 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -573.483616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.660243 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.003 local terms energy: -146.996213 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -49.354 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: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -544.996817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.996817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.184417 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.001 local terms energy: -136.534052 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -46.202 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -549.292335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.292335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.234954 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.294 local terms energy: -147.453701 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -52.100 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: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -616.859557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.859557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.993905 (E_RNA) where: Base-Base interactions energy: -450.758 where: short stacking energy: -178.184 Base-Backbone interact. energy: -0.002 local terms energy: -166.233658 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.221 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: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -598.985812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.985812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.198314 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.001 local terms energy: -166.475453 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -596.059400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.059400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.402433 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.128 local terms energy: -156.753532 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -592.981803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010639 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.239 local terms energy: -163.023350 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -594.356203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674906 (E_RNA) where: Base-Base interactions energy: -435.480 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.002 local terms energy: -159.193432 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -578.382252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.382252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488347 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.001 local terms energy: -147.033267 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.532 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: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -572.692339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.819183 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.003 local terms energy: -143.584490 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -51.310 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: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -567.170604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759688 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.003 local terms energy: -146.751869 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -46.999 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: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -549.642341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.642341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.900769 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.860 local terms energy: -136.397807 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -536.672897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.672897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.190027 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.073 local terms energy: -123.634736 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -609.061769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.061769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.166574 (E_RNA) where: Base-Base interactions energy: -442.117 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.243 local terms energy: -166.806165 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -606.876226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.876226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.016567 (E_RNA) where: Base-Base interactions energy: -443.808 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.001 local terms energy: -163.207712 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -597.450551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.450551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009984 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.001 local terms energy: -163.172387 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -585.143797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.582686 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.001 local terms energy: -156.452358 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.986 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -586.805999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.805999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.132390 (E_RNA) where: Base-Base interactions energy: -425.900 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.003 local terms energy: -161.229374 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -572.457440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687627 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.001 local terms energy: -151.334802 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -47.632 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: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -571.125565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.125565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.667565 (E_RNA) where: Base-Base interactions energy: -410.871 where: short stacking energy: -155.919 Base-Backbone interact. energy: -0.168 local terms energy: -161.144269 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -552.214566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.214566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.859211 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.026 local terms energy: -143.169005 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -565.815450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.815450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061545 (E_RNA) where: Base-Base interactions energy: -403.760 where: short stacking energy: -151.786 Base-Backbone interact. energy: 0.201 local terms energy: -162.502318 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.668 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -539.249405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.249405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.683425 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.003 local terms energy: -128.835079 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -613.581887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.581887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.903251 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.024 local terms energy: -171.615577 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -605.963739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318731 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.002 local terms energy: -167.325468 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -591.075853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.384009 (E_RNA) where: Base-Base interactions energy: -443.704 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.001 local terms energy: -147.678799 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -581.013779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.013779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.114331 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.002 local terms energy: -150.903129 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -582.880579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925264 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.007 local terms energy: -150.372663 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -575.224879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451363 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.002 local terms energy: -145.659015 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -48.574 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: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -564.975259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.975259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.435593 (E_RNA) where: Base-Base interactions energy: -420.378 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.126 local terms energy: -145.751475 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -560.183076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.183076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.698219 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.000 local terms energy: -138.387495 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -571.573909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.573909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.084112 (E_RNA) where: Base-Base interactions energy: -421.404 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.282 local terms energy: -150.397920 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -550.147204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.147204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.840360 (E_RNA) where: Base-Base interactions energy: -402.711 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.006 local terms energy: -149.361257 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -611.976633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.976633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.202634 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -174.747 Base-Backbone interact. energy: -0.002 local terms energy: -167.608083 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -48.980 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -603.267276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.267276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.395357 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.001 local terms energy: -161.191773 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.016 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -592.384363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778379 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -169.203 Base-Backbone interact. energy: -0.042 local terms energy: -154.146151 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -586.127984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.127984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.412300 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.001 local terms energy: -159.473405 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.570 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -576.011784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.011784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.595186 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.004 local terms energy: -149.918517 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.829 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -574.338770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.338770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650970 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.558 local terms energy: -152.305480 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -569.196860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.366718 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.006 local terms energy: -148.104201 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -571.619190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.619190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492832 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.001 local terms energy: -158.683671 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.613 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: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -555.205514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.205514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.597186 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.003 local terms energy: -139.604970 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -50.325 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -550.995582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.995582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398960 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.002 local terms energy: -142.560049 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -612.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.609336 (E_RNA) where: Base-Base interactions energy: -444.454 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.000 local terms energy: -168.154873 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.869 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: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -596.408314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.408314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.550891 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.001 local terms energy: -161.948756 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -48.220 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: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -590.976319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144639 (E_RNA) where: Base-Base interactions energy: -433.958 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.002 local terms energy: -157.185199 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -586.266596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516340 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.001 local terms energy: -158.945755 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -584.865687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244548 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.001 local terms energy: -160.532792 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.368 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -579.188404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719607 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.002 local terms energy: -154.752250 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -50.753 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: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -574.483223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.483223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888280 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.000 local terms energy: -157.696591 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -564.506463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.506463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691838 (E_RNA) where: Base-Base interactions energy: -411.982 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.035 local terms energy: -152.674945 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -50.418 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -552.628282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.628282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.528874 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.030 local terms energy: -152.935699 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -553.349695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.349695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.794361 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.001 local terms energy: -131.598142 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.090 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -607.569569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.569569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.810252 (E_RNA) where: Base-Base interactions energy: -447.845 where: short stacking energy: -177.832 Base-Backbone interact. energy: -0.043 local terms energy: -159.922222 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -601.361224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527013 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.000 local terms energy: -162.658333 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -598.772250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.923468 (E_RNA) where: Base-Base interactions energy: -446.947 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.001 local terms energy: -151.975632 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -587.126654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.469987 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.005 local terms energy: -152.530978 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -584.406885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.406885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.765184 (E_RNA) where: Base-Base interactions energy: -432.457 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.001 local terms energy: -152.307974 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -581.117822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.117822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542269 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.002 local terms energy: -156.222068 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.151 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -571.109855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.109855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.284403 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.001 local terms energy: -140.035860 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -51.229 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: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -567.396061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.396061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603650 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.076 local terms energy: -143.002495 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -46.356 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -558.676064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.676064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.062812 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.005 local terms energy: -144.118821 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.365 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: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -543.820175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.820175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.168061 (E_RNA) where: Base-Base interactions energy: -405.050 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.042 local terms energy: -139.234415 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -608.574822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.574822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.782181 (E_RNA) where: Base-Base interactions energy: -449.952 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.001 local terms energy: -158.829620 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -601.005038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.005038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.118508 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -167.928 Base-Backbone interact. energy: 0.025 local terms energy: -161.436795 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.409 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -592.490076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.490076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.651278 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.241 local terms energy: -158.402697 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -48.668 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -586.310912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.310912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667639 (E_RNA) where: Base-Base interactions energy: -431.256 where: short stacking energy: -170.397 Base-Backbone interact. energy: 0.255 local terms energy: -155.666535 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -47.010 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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -580.898370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.898370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.161660 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.018 local terms energy: -149.937002 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -573.143024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.143024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348505 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.001 local terms energy: -150.512378 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.563 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -570.091766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.459627 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.001 local terms energy: -147.711088 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -567.182429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.272436 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.043 local terms energy: -145.084536 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -49.433 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -560.896984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.066368 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.001 local terms energy: -148.894288 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -540.253908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.702584 (E_RNA) where: Base-Base interactions energy: -400.305 where: short stacking energy: -150.307 Base-Backbone interact. energy: 0.221 local terms energy: -140.618549 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -44.684 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -612.768074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.768074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.972540 (E_RNA) where: Base-Base interactions energy: -444.472 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.000 local terms energy: -168.499676 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -49.941 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -590.001707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.001707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.212239 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.239 local terms energy: -157.973022 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -595.096131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.096131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.221468 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.042 local terms energy: -157.787126 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.872 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: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -581.946058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.946058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326481 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.002 local terms energy: -158.791461 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -577.839385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310068 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.179 local terms energy: -145.357598 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -572.449833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.449833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.168005 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -165.896 Base-Backbone interact. energy: 0.618 local terms energy: -149.260373 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -561.027149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.027149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.411575 (E_RNA) where: Base-Base interactions energy: -415.895 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.001 local terms energy: -145.515675 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -46.907 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: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -575.483174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775259 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.043 local terms energy: -144.657658 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -49.717 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -565.843548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.843548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.317353 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.003 local terms energy: -152.643100 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -541.364797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.599368 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.001 local terms energy: -129.547611 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -48.708 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: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -606.562251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.562251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.702858 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.301 local terms energy: -170.381581 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -606.151789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.151789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341444 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.041 local terms energy: -167.679158 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -46.766 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -592.707829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.707829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994719 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.001 local terms energy: -156.731427 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -591.090178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.090178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165489 (E_RNA) where: Base-Base interactions energy: -440.878 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.157 local terms energy: -150.130221 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -51.116 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: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -577.204249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.531749 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.003 local terms energy: -151.836007 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -571.076331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.076331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733909 (E_RNA) where: Base-Base interactions energy: -419.635 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.002 local terms energy: -152.096853 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -46.949 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: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -568.595723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.595723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705277 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -164.705 Base-Backbone interact. energy: 0.081 local terms energy: -142.705814 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -49.548 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: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -568.098592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.322671 (E_RNA) where: Base-Base interactions energy: -429.933 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.022 local terms energy: -138.367711 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -544.894634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.217672 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.002 local terms energy: -131.580582 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -557.857749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.805520 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -164.451 Base-Backbone interact. energy: 0.036 local terms energy: -142.224352 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -47.927 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: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -602.808913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.808913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959287 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.001 local terms energy: -159.677738 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -597.563524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.563524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.674792 (E_RNA) where: Base-Base interactions energy: -431.707 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.041 local terms energy: -165.926801 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -52.712 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -597.502752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.502752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.654291 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.004 local terms energy: -161.637404 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -48.955 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -585.746216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.746216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.900204 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.124 local terms energy: -155.387575 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -586.489853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.489853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863083 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.002 local terms energy: -151.433168 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -572.515653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.515653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824288 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.000 local terms energy: -141.190763 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -48.264 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: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -565.516590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.870186 (E_RNA) where: Base-Base interactions energy: -415.666 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.170 local terms energy: -150.034299 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -567.913115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.913115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330264 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.156 local terms energy: -149.421377 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.768 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: 377 Temperature: 1.300000 Total energy: -538.986780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.986780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.424117 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.125 local terms energy: -136.322264 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -46.911 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: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -536.180832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.180832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.575349 (E_RNA) where: Base-Base interactions energy: -398.572 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.001 local terms energy: -139.233307 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -607.506895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.506895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.906542 (E_RNA) where: Base-Base interactions energy: -442.500 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.003 local terms energy: -166.994693 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -596.801237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.801237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.887084 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -168.808 Base-Backbone interact. energy: -0.005 local terms energy: -157.400559 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -596.486290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.669040 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -171.667 Base-Backbone interact. energy: -0.047 local terms energy: -161.181026 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -586.318496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454890 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.002 local terms energy: -153.029141 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -582.579770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.579770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.731572 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.592 local terms energy: -149.082878 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.375 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -583.282807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.282807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.500172 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.001 local terms energy: -154.515836 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -588.666783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.666783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.256885 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.044 local terms energy: -167.128744 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -552.818869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.818869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986887 (E_RNA) where: Base-Base interactions energy: -406.276 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.001 local terms energy: -146.710450 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -556.627368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.627368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.153507 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.001 local terms energy: -139.771869 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -547.327452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.327452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.507917 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -155.647 Base-Backbone interact. energy: 3.105 local terms energy: -143.543286 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -47.458 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: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -598.759558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.759558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.202574 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -169.012 Base-Backbone interact. energy: -1.450 local terms energy: -166.719052 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -602.407707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.407707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846084 (E_RNA) where: Base-Base interactions energy: -444.861 where: short stacking energy: -175.847 Base-Backbone interact. energy: -0.041 local terms energy: -157.943380 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -595.688026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.688026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023889 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -169.233 Base-Backbone interact. energy: 0.036 local terms energy: -162.570163 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -585.248301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.248301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.379289 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.001 local terms energy: -149.641017 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -580.380786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.380786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.521573 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.003 local terms energy: -143.199912 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -48.064 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -571.319843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893635 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -162.385 Base-Backbone interact. energy: 0.397 local terms energy: -142.688533 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -577.939455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.939455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.204280 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.000 local terms energy: -149.786326 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -50.681 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -553.903940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.903940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447586 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.337 local terms energy: -131.440529 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -556.638348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.638348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.036540 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.003 local terms energy: -138.495494 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -50.132 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -546.888827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.888827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.985869 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.004 local terms energy: -135.015850 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -48.249 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -607.570467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.570467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.850173 (E_RNA) where: Base-Base interactions energy: -445.385 where: short stacking energy: -173.543 Base-Backbone interact. energy: -0.001 local terms energy: -163.471567 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -607.311174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.311174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.578284 (E_RNA) where: Base-Base interactions energy: -444.612 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.002 local terms energy: -162.964114 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -52.554 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -591.313179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.313179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.784492 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.303 local terms energy: -162.902535 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -568.784005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.784005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.017526 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.012 local terms energy: -131.925860 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -574.745802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027080 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.017 local terms energy: -149.080430 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -576.509630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.509630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.845502 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.044 local terms energy: -143.496607 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -47.526 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: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -565.149726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.389377 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.001 local terms energy: -142.960122 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -570.368655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.368655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.577515 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -160.037 Base-Backbone interact. energy: 0.050 local terms energy: -152.795344 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -47.474 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: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -545.806512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.806512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.865286 (E_RNA) where: Base-Base interactions energy: -407.255 where: short stacking energy: -153.740 Base-Backbone interact. energy: 0.784 local terms energy: -139.394311 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -548.519385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.519385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197295 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -156.639 Base-Backbone interact. energy: 1.385 local terms energy: -147.307402 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.011 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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -599.153216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.153216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608196 (E_RNA) where: Base-Base interactions energy: -439.371 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.051 local terms energy: -161.481466 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -598.230066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.399533 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.000 local terms energy: -157.209623 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -49.652 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -602.293817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.293817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.347089 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.003 local terms energy: -161.268245 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -591.924231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.194772 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.002 local terms energy: -155.884611 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -49.826 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: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -570.919684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.170610 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.000 local terms energy: -140.334872 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -578.890392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.890392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.056452 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.005 local terms energy: -155.777831 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -573.534373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.685987 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.005 local terms energy: -144.875929 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -45.823 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -542.602281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.602281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.018504 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.007 local terms energy: -135.582538 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -47.760 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: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -566.656611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.656611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.127559 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.001 local terms energy: -152.055351 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.582 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -548.317433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777111 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -150.245 Base-Backbone interact. energy: -0.005 local terms energy: -141.702501 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -50.683 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: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -603.637842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.637842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.004587 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.002 local terms energy: -160.650296 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -600.305729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.305729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444605 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.001 local terms energy: -160.786244 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -51.283 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: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -596.574545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.574545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923326 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.001 local terms energy: -164.848086 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -586.043969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.431360 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.001 local terms energy: -162.534124 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -587.774438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.774438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890684 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.001 local terms energy: -153.966991 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.265 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -575.446244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.446244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846060 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.002 local terms energy: -147.495767 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -555.474943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.474943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148874 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.002 local terms energy: -139.875219 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -540.812111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.812111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.310205 (E_RNA) where: Base-Base interactions energy: -395.201 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.157 local terms energy: -145.951891 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -552.682542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.682542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720395 (E_RNA) where: Base-Base interactions energy: -399.347 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.013 local terms energy: -154.359614 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -548.665119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.665119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.091843 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.022 local terms energy: -149.049333 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -607.283088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.283088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.339399 (E_RNA) where: Base-Base interactions energy: -448.641 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.002 local terms energy: -158.696056 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -599.457359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.457359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024748 (E_RNA) where: Base-Base interactions energy: -440.693 where: short stacking energy: -175.281 Base-Backbone interact. energy: -0.004 local terms energy: -159.974428 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -596.556426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.556426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890896 (E_RNA) where: Base-Base interactions energy: -441.337 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.001 local terms energy: -155.552633 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.862 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: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -598.027610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.027610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124397 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.005 local terms energy: -157.209090 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -582.467869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.467869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.847416 (E_RNA) where: Base-Base interactions energy: -420.284 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.000 local terms energy: -162.563383 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -581.319283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.319283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.740915 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.005 local terms energy: -151.699149 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -562.897779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.897779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.941213 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.416 local terms energy: -139.576577 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.043 (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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -569.298560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.738365 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -157.384 Base-Backbone interact. energy: -0.002 local terms energy: -148.687916 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -536.901121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.901121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.757279 (E_RNA) where: Base-Base interactions energy: -408.957 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.044 local terms energy: -128.756259 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -551.864847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.864847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.492401 (E_RNA) where: Base-Base interactions energy: -415.397 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.280 local terms energy: -137.354026 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -614.806187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.806187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.202310 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -176.018 Base-Backbone interact. energy: -0.212 local terms energy: -169.211046 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -600.907693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.907693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091269 (E_RNA) where: Base-Base interactions energy: -439.286 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.045 local terms energy: -162.212204 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -599.181639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.181639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.531433 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.005 local terms energy: -161.799948 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.253 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: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -600.219011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.219011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.320651 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.001 local terms energy: -158.730791 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -52.829 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -587.523013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.523013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137844 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.001 local terms energy: -161.516428 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -576.977936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.977936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219981 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.001 local terms energy: -139.758957 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.010 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -573.416300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.771809 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -162.424 Base-Backbone interact. energy: -0.001 local terms energy: -157.593801 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -553.589620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.946974 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.004 local terms energy: -141.912358 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -544.762281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.365366 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.015 local terms energy: -149.137155 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -48.271 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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -553.269353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.269353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.870041 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.109 local terms energy: -140.638939 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -49.401 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -608.794859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.794859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953610 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.010 local terms energy: -172.963129 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -52.393 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -601.322130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.322130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.448790 (E_RNA) where: Base-Base interactions energy: -436.591 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.000 local terms energy: -164.857778 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -52.400 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -605.081938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.081938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.400301 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.003 local terms energy: -164.761419 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -587.770734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895517 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.019 local terms energy: -157.964402 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.738 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -590.806325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.806325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.011365 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.002 local terms energy: -150.335962 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.679 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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -577.735997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.735997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271872 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.591 local terms energy: -144.964525 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -50.641 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -575.049900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.218499 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.007 local terms energy: -161.365482 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.883 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: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -554.304898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.304898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811345 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.333 local terms energy: -139.968088 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -559.000203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.362749 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.001 local terms energy: -157.003213 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -554.017692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.017692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.558954 (E_RNA) where: Base-Base interactions energy: -406.336 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.009 local terms energy: -148.213249 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -51.856 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: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -611.650707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.650707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.096166 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.001 local terms energy: -173.662803 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.980 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -595.970147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.970147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.480986 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.123 local terms energy: -157.163940 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -586.417759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.417759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.598311 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.243 local terms energy: -157.028896 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -593.464035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.464035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.711757 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.240 local terms energy: -155.224937 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -585.770482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.770482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.108559 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.003 local terms energy: -150.227833 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -588.319704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.319704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348092 (E_RNA) where: Base-Base interactions energy: -432.625 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.001 local terms energy: -155.722160 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -569.285571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.285571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667482 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.003 local terms energy: -147.191472 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -568.433589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.433589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104877 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.001 local terms energy: -153.131160 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -49.901 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: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -559.927789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372271 (E_RNA) where: Base-Base interactions energy: -404.887 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.001 local terms energy: -155.484196 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -551.286977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.286977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432606 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.001 local terms energy: -134.133673 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -46.324 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -610.487381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.487381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.688103 (E_RNA) where: Base-Base interactions energy: -443.951 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.001 local terms energy: -166.736039 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -51.766 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -594.182232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.182232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.446511 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.043 local terms energy: -157.636781 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -592.274819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537209 (E_RNA) where: Base-Base interactions energy: -436.551 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.020 local terms energy: -155.966108 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -48.014 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -589.880075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.880075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053530 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.006 local terms energy: -155.880289 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -584.294293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.437696 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.005 local terms energy: -155.205987 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -575.749850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.136014 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.158 local terms energy: -139.500304 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -51.056 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: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -579.364302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694060 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.001 local terms energy: -155.182519 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -51.881 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -563.684095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.858565 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.002 local terms energy: -155.901722 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -555.766659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.766659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965926 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.159 local terms energy: -140.896370 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -49.305 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: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -545.462858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.462858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.601467 (E_RNA) where: Base-Base interactions energy: -399.969 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.003 local terms energy: -147.073904 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -599.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854534 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.243 local terms energy: -162.013798 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -596.355448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.355448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.456161 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.001 local terms energy: -154.385878 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -590.390002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.390002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674149 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -166.533 Base-Backbone interact. energy: 0.574 local terms energy: -158.232672 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -49.424 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.659145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973511 (E_RNA) where: Base-Base interactions energy: -429.223 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.002 local terms energy: -155.749360 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -49.020 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: 388 Temperature: 1.100000 Total energy: -589.555129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640401 (E_RNA) where: Base-Base interactions energy: -432.528 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.041 local terms energy: -157.070971 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -582.684836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.684836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.846549 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.001 local terms energy: -145.631467 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -566.602131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.602131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.091591 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.003 local terms energy: -153.236036 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -567.582232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.708250 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.002 local terms energy: -135.595259 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -48.141 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -549.619345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.619345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.922891 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.003 local terms energy: -132.668328 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -547.838892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.838892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072828 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.007 local terms energy: -141.901870 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -50.030 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: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -605.258833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451356 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.008 local terms energy: -164.226379 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -615.222143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.222143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.421200 (E_RNA) where: Base-Base interactions energy: -441.199 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.239 local terms energy: -173.983469 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -594.806438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.806438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.205255 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -172.374 Base-Backbone interact. energy: -0.043 local terms energy: -155.980171 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -47.778 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -585.958437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.958437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188685 (E_RNA) where: Base-Base interactions energy: -442.300 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.013 local terms energy: -143.875733 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -582.654027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.654027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947305 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.001 local terms energy: -153.384395 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -46.752 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: 389 Temperature: 1.150000 Total energy: -578.690073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160063 (E_RNA) where: Base-Base interactions energy: -422.257 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.297 local terms energy: -156.605892 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.180 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -571.345390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.345390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.758807 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.109 local terms energy: -138.172059 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -563.084391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.084391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545534 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.023 local terms energy: -142.394977 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -46.956 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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -538.609454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.609454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.430599 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.001 local terms energy: -142.198189 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -535.588493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.588493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.820017 (E_RNA) where: Base-Base interactions energy: -410.842 where: short stacking energy: -155.734 Base-Backbone interact. energy: 0.004 local terms energy: -124.981697 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -47.485 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -604.520166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.671252 (E_RNA) where: Base-Base interactions energy: -447.951 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.005 local terms energy: -156.887059 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -599.943800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.943800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.178042 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.001 local terms energy: -160.596923 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -597.991256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.991256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260428 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -174.008 Base-Backbone interact. energy: -0.792 local terms energy: -158.283030 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -588.178576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.178576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.572293 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.001 local terms energy: -156.947046 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -584.349115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.349115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626618 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.001 local terms energy: -158.027227 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -578.936851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.936851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177793 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.003 local terms energy: -156.334501 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -49.214 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: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -581.741225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.741225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997400 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.002 local terms energy: -152.445348 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -567.698124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.698124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940088 (E_RNA) where: Base-Base interactions energy: -416.488 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.245 local terms energy: -151.207012 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.523 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: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -553.109927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.502436 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.001 local terms energy: -150.119302 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -546.187786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.187786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773229 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -152.078 Base-Backbone interact. energy: -0.284 local terms energy: -137.083201 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.238 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: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -603.927194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.927194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.154470 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -165.228 Base-Backbone interact. energy: 1.197 local terms energy: -165.639020 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.561 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: 391 Temperature: 0.950000 Total energy: -603.523632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.739679 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.211 local terms energy: -166.907976 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -596.119932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.119932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.226284 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.000 local terms energy: -162.601068 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -51.340 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: 391 Temperature: 1.050000 Total energy: -594.642826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.642826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.838119 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.001 local terms energy: -158.307988 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.659 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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -582.989957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.989957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.046521 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.002 local terms energy: -154.317582 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -47.065 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -596.551303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.551303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.639027 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.052 local terms energy: -163.575904 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -51.228 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -563.346087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.346087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.763787 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.065 local terms energy: -143.387129 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -551.256525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.256525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.940537 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.213 local terms energy: -143.712919 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -557.141134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.141134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.545008 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.008 local terms energy: -148.747859 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.507 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -550.598456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.598456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.089740 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.003 local terms energy: -136.764105 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -46.120 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: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -609.401343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.401343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.506347 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.041 local terms energy: -163.495549 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -593.971688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.971688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.145810 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.034 local terms energy: -158.893313 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.049 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -588.685965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.685965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097614 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.002 local terms energy: -163.202360 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -45.814 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: 392 Temperature: 1.050000 Total energy: -586.122808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.122808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.243405 (E_RNA) where: Base-Base interactions energy: -439.162 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.005 local terms energy: -147.076320 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -592.171885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.318764 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.002 local terms energy: -157.989342 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -51.625 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: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -580.846325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.846325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.494909 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.458 local terms energy: -152.755061 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -565.611713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496077 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.001 local terms energy: -146.158319 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -556.132797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208852 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.001 local terms energy: -144.358080 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -548.187866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.140127 (E_RNA) where: Base-Base interactions energy: -407.116 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.002 local terms energy: -142.022018 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -554.709775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052152 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.002 local terms energy: -143.148487 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -49.923 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: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -607.028777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.028777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.439536 (E_RNA) where: Base-Base interactions energy: -443.924 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.122 local terms energy: -163.393234 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -601.917755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.917755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.956608 (E_RNA) where: Base-Base interactions energy: -441.716 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.042 local terms energy: -160.197947 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -586.045559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.288949 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.001 local terms energy: -154.789271 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -592.189769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.189769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.576447 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.289 local terms energy: -155.006776 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -573.977797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.977797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.123944 (E_RNA) where: Base-Base interactions energy: -434.801 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.001 local terms energy: -140.400032 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -598.332715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.332715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.777502 (E_RNA) where: Base-Base interactions energy: -437.455 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.245 local terms energy: -161.077446 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -561.840098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.840098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274671 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.001 local terms energy: -138.626966 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -565.676344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.676344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.414222 (E_RNA) where: Base-Base interactions energy: -419.737 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.001 local terms energy: -146.899344 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -561.260294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.260294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402147 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.169 local terms energy: -147.292493 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -549.316958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.316958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530870 (E_RNA) where: Base-Base interactions energy: -413.762 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.240 local terms energy: -135.529070 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -49.394 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: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -611.217320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.217320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.377350 (E_RNA) where: Base-Base interactions energy: -449.544 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.011 local terms energy: -161.822608 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -611.593800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.593800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.697224 (E_RNA) where: Base-Base interactions energy: -448.683 where: short stacking energy: -176.214 Base-Backbone interact. energy: -0.001 local terms energy: -163.013538 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -52.490 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -596.312096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.312096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.407053 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.004 local terms energy: -160.816636 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -51.279 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -580.990569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.129816 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.004 local terms energy: -156.301450 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -599.999352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.999352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.236769 (E_RNA) where: Base-Base interactions energy: -439.012 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.004 local terms energy: -161.220685 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -571.507463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.507463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802367 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.004 local terms energy: -144.631418 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -48.719 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -574.844243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141846 (E_RNA) where: Base-Base interactions energy: -434.584 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.001 local terms energy: -140.688239 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -550.172269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.172269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757511 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.123 local terms energy: -137.954557 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -549.094002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.094002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.425014 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.050 local terms energy: -138.204971 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -541.726712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.726712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041975 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.007 local terms energy: -139.675551 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -611.125496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.125496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.525036 (E_RNA) where: Base-Base interactions energy: -445.344 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.002 local terms energy: -166.178781 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.900 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -612.057323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.057323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.358709 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.001 local terms energy: -171.162638 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -603.568643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.568643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.643118 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.000 local terms energy: -168.810736 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -590.522376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978160 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.074 local terms energy: -154.780502 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -582.697997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.697997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896941 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.006 local terms energy: -154.246197 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -591.080880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.080880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.525221 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.001 local terms energy: -154.382393 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -569.471287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.732469 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.001 local terms energy: -151.377418 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -559.219825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.282914 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.016 local terms energy: -132.978940 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -540.825757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.057106 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.125 local terms energy: -151.993103 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -45.891 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: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -532.927691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.927691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.482581 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.001 local terms energy: -134.808603 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -47.130 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: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -615.986773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.986773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.245554 (E_RNA) where: Base-Base interactions energy: -449.538 where: short stacking energy: -176.355 Base-Backbone interact. energy: -0.280 local terms energy: -167.105665 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -603.904951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.904951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330876 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -168.238 Base-Backbone interact. energy: 0.436 local terms energy: -165.542278 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -603.844240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.844240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.075433 (E_RNA) where: Base-Base interactions energy: -444.341 where: short stacking energy: -177.591 Base-Backbone interact. energy: -0.001 local terms energy: -159.733925 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -601.625112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770254 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.000 local terms energy: -156.730384 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -583.749737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815715 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.041 local terms energy: -158.578780 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -575.185801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.185801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408973 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.004 local terms energy: -147.303038 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -566.790015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.790015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.156117 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.044 local terms energy: -140.152699 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -562.473736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.719323 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.042 local terms energy: -149.841730 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -47.826 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: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -531.518608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.518608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.884601 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.335 local terms energy: -129.505311 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -45.414 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -542.214856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.214856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.544488 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.020 local terms energy: -139.912366 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -46.633 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -613.696807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.696807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.108711 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.001 local terms energy: -170.348833 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -51.589 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -604.003476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.003476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.303210 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -174.752 Base-Backbone interact. energy: -0.122 local terms energy: -161.842429 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -593.216700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.216700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.304176 (E_RNA) where: Base-Base interactions energy: -443.891 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.001 local terms energy: -149.411803 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -598.217020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.515964 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.082 local terms energy: -158.970447 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -586.621196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.621196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835560 (E_RNA) where: Base-Base interactions energy: -435.240 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.043 local terms energy: -151.552750 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.829 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -574.313366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.313366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.068721 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.003 local terms energy: -151.195105 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -564.022768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.022768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.081014 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.059 local terms energy: -134.704410 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -50.179 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: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -551.769455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.120697 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -153.515 Base-Backbone interact. energy: 0.682 local terms energy: -144.625533 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -46.590 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: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -546.867763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.867763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.322967 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.001 local terms energy: -145.594605 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -49.551 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: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -551.353077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.964396 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.004 local terms energy: -144.939354 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -47.745 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -603.958943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.958943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.309789 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.001 local terms energy: -159.549728 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -601.908449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.908449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.264275 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -172.402 Base-Backbone interact. energy: -0.001 local terms energy: -160.811287 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -595.980326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236946 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.002 local terms energy: -160.338165 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -594.466629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772181 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.000 local terms energy: -162.643240 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -581.953993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.953993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201675 (E_RNA) where: Base-Base interactions energy: -427.687 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.001 local terms energy: -154.514407 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -573.097796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.097796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440981 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.019 local terms energy: -148.735307 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -565.919737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.919737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106771 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -160.122 Base-Backbone interact. energy: 1.314 local terms energy: -154.195956 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -49.019 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: 398 Temperature: 1.250000 Total energy: -558.710351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.710351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225926 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.588 local terms energy: -140.237478 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -543.861558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.861558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.298526 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.103 local terms energy: -137.069689 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -46.009 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -541.268748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.268748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.651888 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.001 local terms energy: -137.379065 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -46.514 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -599.414454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.805836 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.295 local terms energy: -162.418889 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -599.758027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.758027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.042412 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.004 local terms energy: -162.692749 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -602.289116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376662 (E_RNA) where: Base-Base interactions energy: -446.032 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.001 local terms energy: -156.344436 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -593.871607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.871607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.104466 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -169.093 Base-Backbone interact. energy: 1.241 local terms energy: -155.900778 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -579.751628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.751628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166211 (E_RNA) where: Base-Base interactions energy: -417.836 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.125 local terms energy: -162.205296 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -47.710 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: 399 Temperature: 1.150000 Total energy: -574.586722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.586722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.807070 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.290 local terms energy: -145.688884 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -50.191 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -576.299782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.299782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329798 (E_RNA) where: Base-Base interactions energy: -435.066 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.004 local terms energy: -141.258949 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -561.224098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.224098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.706936 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.030 local terms energy: -137.885225 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -549.705362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.705362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.804172 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.240 local terms energy: -135.373460 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -48.624 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -537.299591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.299591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.560584 (E_RNA) where: Base-Base interactions energy: -404.020 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.281 local terms energy: -133.260153 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -47.249 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: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -605.654338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.654338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.811357 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -167.387 Base-Backbone interact. energy: 0.995 local terms energy: -166.188561 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.545 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -603.440606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.440606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.545410 (E_RNA) where: Base-Base interactions energy: -444.926 where: short stacking energy: -172.779 Base-Backbone interact. energy: -0.002 local terms energy: -158.617747 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -599.961282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.961282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.138592 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.173 local terms energy: -165.035088 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -609.383290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.383290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.456457 (E_RNA) where: Base-Base interactions energy: -444.445 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.001 local terms energy: -165.491214 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -585.459837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.459837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.626207 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.042 local terms energy: -153.276176 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -582.662731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.034416 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -166.696 Base-Backbone interact. energy: 1.667 local terms energy: -161.192766 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -567.890546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.065692 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.001 local terms energy: -140.338676 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.285 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: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -559.296689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.296689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.679593 (E_RNA) where: Base-Base interactions energy: -417.524 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.002 local terms energy: -142.152825 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -47.820 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -556.040276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.040276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386174 (E_RNA) where: Base-Base interactions energy: -416.785 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.008 local terms energy: -139.608182 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -543.710026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.710026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.884071 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.008 local terms energy: -123.320143 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -46.642 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: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -600.457744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.457744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570199 (E_RNA) where: Base-Base interactions energy: -441.884 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.002 local terms energy: -158.684138 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -600.820412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.820412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933968 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.002 local terms energy: -159.172304 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -595.142321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477390 (E_RNA) where: Base-Base interactions energy: -444.351 where: short stacking energy: -167.511 Base-Backbone interact. energy: 0.939 local terms energy: -152.065749 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.537 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: 401 Temperature: 1.050000 Total energy: -602.746188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.746188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069671 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.001 local terms energy: -164.953934 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -581.266417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.266417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.565363 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.001 local terms energy: -151.551742 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.968 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: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -575.746507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.746507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984509 (E_RNA) where: Base-Base interactions energy: -430.378 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.122 local terms energy: -145.484044 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -571.957010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.426082 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.020 local terms energy: -159.009713 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.812 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -574.221078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663251 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.042 local terms energy: -154.588353 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -48.615 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -547.766988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.766988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.976107 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.020 local terms energy: -138.761789 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -49.490 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: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -539.224658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.224658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.503996 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.046 local terms energy: -129.566590 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -49.729 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: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -610.521735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.521735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.677707 (E_RNA) where: Base-Base interactions energy: -443.358 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.003 local terms energy: -167.316460 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -51.798 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: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -602.356379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.704168 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.011 local terms energy: -163.260419 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.875 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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -602.521039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.521039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.831375 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.003 local terms energy: -161.091338 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -590.202550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.202550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553247 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.049 local terms energy: -157.753822 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -574.523593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.704653 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.283 local terms energy: -148.557126 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -574.513853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.683791 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.006 local terms energy: -146.138675 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.986 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: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -566.893894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.893894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.338968 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.123 local terms energy: -140.217645 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -45.319 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -561.006542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.006542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494239 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.001 local terms energy: -140.990933 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.967 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: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -555.048357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.048357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.735354 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.011 local terms energy: -135.763037 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -549.309068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.309068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.023076 (E_RNA) where: Base-Base interactions energy: -397.660 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.004 local terms energy: -152.359454 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -605.578088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.578088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864706 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -177.920 Base-Backbone interact. energy: -0.000 local terms energy: -160.736248 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -596.894029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.894029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.027626 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -163.206 Base-Backbone interact. energy: 0.628 local terms energy: -161.658502 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.125 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: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -595.536284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.536284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023073 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.001 local terms energy: -163.731960 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -584.934743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.934743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041956 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.239 local terms energy: -158.608125 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.936 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: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -581.010641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.121704 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.042 local terms energy: -161.583551 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -561.670976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.670976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116176 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.001 local terms energy: -141.718643 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -571.534723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.534723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.004332 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.001 local terms energy: -145.709612 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.135 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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -569.263174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.802417 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.001 local terms energy: -147.562352 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.217 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -552.174249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.174249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.599045 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.002 local terms energy: -137.516543 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -548.952687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.952687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.510744 (E_RNA) where: Base-Base interactions energy: -404.003 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.047 local terms energy: -145.736804 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -611.571527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.571527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.653527 (E_RNA) where: Base-Base interactions energy: -443.052 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.001 local terms energy: -168.600302 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -51.682 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: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -605.574830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.574830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.698758 (E_RNA) where: Base-Base interactions energy: -447.988 where: short stacking energy: -173.230 Base-Backbone interact. energy: -0.172 local terms energy: -157.537896 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -596.189251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.189251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.315918 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.003 local terms energy: -159.616048 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -581.980586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.980586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.256944 (E_RNA) where: Base-Base interactions energy: -425.722 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.001 local terms energy: -159.328902 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -596.541900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.541900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708849 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.002 local terms energy: -159.824353 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -573.420642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.706939 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -146.044124 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -565.260639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.260639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.846351 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.003 local terms energy: -129.718861 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -573.597606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.662698 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.043 local terms energy: -141.999397 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -49.820 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: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -573.113105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.113105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327008 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.432 local terms energy: -153.080448 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -50.070 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -557.302665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.302665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435738 (E_RNA) where: Base-Base interactions energy: -412.305 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.002 local terms energy: -145.128691 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.027 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: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -610.601682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.601682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.779612 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.002 local terms energy: -168.788251 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -603.673290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.911350 (E_RNA) where: Base-Base interactions energy: -451.450 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.001 local terms energy: -152.460665 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -596.397718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539787 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.001 local terms energy: -157.137802 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -582.408787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.408787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773398 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.001 local terms energy: -158.721797 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -588.119610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.119610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667824 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.311 local terms energy: -156.594560 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -569.540866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.540866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.912085 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.126 local terms energy: -143.141078 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -51.358 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: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -574.011010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.518517 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.002 local terms energy: -149.509380 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -555.220671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.521197 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.241 local terms energy: -141.113146 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.697 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: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -544.266033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.266033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.847643 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.165 local terms energy: -137.802861 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -46.531 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -565.661404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.661404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998171 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.001 local terms energy: -151.467324 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -603.821348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.821348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.111866 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.041 local terms energy: -162.657120 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -603.203954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.203954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.517945 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.000 local terms energy: -167.678680 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -604.535328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.535328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738397 (E_RNA) where: Base-Base interactions energy: -448.021 where: short stacking energy: -170.955 Base-Backbone interact. energy: 0.035 local terms energy: -159.393422 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -588.643186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.643186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.740022 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.242 local terms energy: -153.889036 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.097 (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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -580.297659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.297659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193478 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.001 local terms energy: -155.278725 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -573.779285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.963398 (E_RNA) where: Base-Base interactions energy: -420.249 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.007 local terms energy: -153.706647 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -48.026 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -565.438786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.438786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969555 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.002 local terms energy: -146.911007 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -558.058802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.058802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.377422 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.010 local terms energy: -136.919073 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -47.191 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -555.702850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.702850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049661 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.043 local terms energy: -137.005563 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -553.831470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.831470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.268837 (E_RNA) where: Base-Base interactions energy: -421.323 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.001 local terms energy: -132.945523 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -47.980 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -600.998918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.272492 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.240 local terms energy: -161.225112 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -48.093 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -605.271623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.439515 (E_RNA) where: Base-Base interactions energy: -446.027 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.001 local terms energy: -160.168019 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -597.849202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.849202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.998956 (E_RNA) where: Base-Base interactions energy: -443.191 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.004 local terms energy: -154.803899 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -583.226458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.226458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596184 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.002 local terms energy: -152.904977 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.700 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -578.539164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759247 (E_RNA) where: Base-Base interactions energy: -426.390 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.001 local terms energy: -152.368490 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -573.277035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.277035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408614 (E_RNA) where: Base-Base interactions energy: -429.559 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.018 local terms energy: -143.830967 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -48.236 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -565.266550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.266550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.714664 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.001 local terms energy: -146.990082 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -563.274526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.274526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.887881 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.006 local terms energy: -153.367430 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -566.183582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.183582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.025470 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.002 local terms energy: -145.441414 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.383 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: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -534.775002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.775002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.869786 (E_RNA) where: Base-Base interactions energy: -403.867 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.003 local terms energy: -130.999846 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -45.120 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -604.776038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.776038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.049612 (E_RNA) where: Base-Base interactions energy: -447.120 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.001 local terms energy: -157.928283 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.381 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -601.430604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.088333 (E_RNA) where: Base-Base interactions energy: -434.807 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.196 local terms energy: -167.225208 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -604.715639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.879930 (E_RNA) where: Base-Base interactions energy: -448.173 where: short stacking energy: -177.392 Base-Backbone interact. energy: -0.173 local terms energy: -156.534107 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -52.853 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: 408 Temperature: 1.050000 Total energy: -588.749483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887359 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.001 local terms energy: -158.588128 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.129 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: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -587.986002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.986002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104971 (E_RNA) where: Base-Base interactions energy: -430.057 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.000 local terms energy: -158.166049 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.119 (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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -571.553950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.553950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.009951 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.001 local terms energy: -151.934133 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.932 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -569.087926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.087926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.300416 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.002 local terms energy: -141.622635 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -565.441676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.441676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717872 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.038 local terms energy: -146.910482 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.105 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -554.056525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.056525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478614 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.123 local terms energy: -139.826273 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -525.000956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.000956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.756940 (E_RNA) where: Base-Base interactions energy: -389.334 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.003 local terms energy: -136.420121 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -45.207 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -606.358626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.517810 (E_RNA) where: Base-Base interactions energy: -446.999 where: short stacking energy: -176.111 Base-Backbone interact. energy: -0.000 local terms energy: -159.518718 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -49.429 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: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -604.650944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.650944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.122464 (E_RNA) where: Base-Base interactions energy: -445.699 where: short stacking energy: -176.415 Base-Backbone interact. energy: -0.005 local terms energy: -159.418332 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -596.868866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.868866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.083197 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.043 local terms energy: -162.561697 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -52.421 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: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -588.646990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.646990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.791341 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.450 local terms energy: -147.879749 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -579.904638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.904638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.169479 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.001 local terms energy: -144.446013 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -557.213143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.213143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.640805 (E_RNA) where: Base-Base interactions energy: -412.647 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.012 local terms energy: -144.981750 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -43.588 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -564.429669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717513 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.001 local terms energy: -149.042243 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -566.470388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.957617 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.004 local terms energy: -145.440639 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -551.822587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.822587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.146322 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.011 local terms energy: -130.962650 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -563.146962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321312 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.212 local terms energy: -151.972935 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -49.897 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: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -616.413228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.413228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.673618 (E_RNA) where: Base-Base interactions energy: -442.251 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.001 local terms energy: -174.421252 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -51.773 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: 410 Temperature: 0.950000 Total energy: -603.231708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.231708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.402968 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.000 local terms energy: -168.384978 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -52.716 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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -594.075637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260933 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.001 local terms energy: -154.441951 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -582.911395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975060 (E_RNA) where: Base-Base interactions energy: -439.715 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.001 local terms energy: -146.002238 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -583.213667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.633723 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.002 local terms energy: -152.853229 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -565.668014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.668014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.835135 (E_RNA) where: Base-Base interactions energy: -415.474 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.006 local terms energy: -150.355125 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -573.018304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.018304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.346830 (E_RNA) where: Base-Base interactions energy: -426.194 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.020 local terms energy: -147.133549 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -50.051 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -556.848644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.848644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.556891 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.001 local terms energy: -140.707364 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -562.515677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.515677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.313390 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.001 local terms energy: -141.111853 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -540.167881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.167881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.267497 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.008 local terms energy: -136.366582 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -621.283472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.283472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.687493 (E_RNA) where: Base-Base interactions energy: -450.238 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.000 local terms energy: -171.913535 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -604.106165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.106165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.170981 (E_RNA) where: Base-Base interactions energy: -447.347 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.042 local terms energy: -156.782260 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.772 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -599.358730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.494687 (E_RNA) where: Base-Base interactions energy: -439.731 where: short stacking energy: -170.684 Base-Backbone interact. energy: -0.001 local terms energy: -159.762471 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -49.289 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: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -586.578111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.578111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.871861 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.002 local terms energy: -158.047224 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.851 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -594.631976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.631976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.856056 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.478 local terms energy: -166.533998 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -573.428388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.428388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.882883 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.002 local terms energy: -151.786690 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -564.248719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702036 (E_RNA) where: Base-Base interactions energy: -415.879 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.001 local terms energy: -148.821291 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -571.437143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.437143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.684344 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.001 local terms energy: -146.987036 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -47.124 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: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -553.943904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.422061 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.001 local terms energy: -143.983040 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -47.367 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: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -562.812988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.106325 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.002 local terms energy: -147.661095 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -603.920223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.074531 (E_RNA) where: Base-Base interactions energy: -448.699 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.041 local terms energy: -155.334605 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -607.143241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.143241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.252243 (E_RNA) where: Base-Base interactions energy: -448.816 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.000 local terms energy: -158.435704 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -51.359 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: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -596.458342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.458342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854456 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.004 local terms energy: -158.294673 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -597.797533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.797533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842746 (E_RNA) where: Base-Base interactions energy: -438.623 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.015 local terms energy: -159.205510 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -586.537124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.537124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.754747 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.001 local terms energy: -152.869600 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -575.741557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.741557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.034146 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.002 local terms energy: -146.938383 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -575.995805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006799 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.045 local terms energy: -154.070382 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.279 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -541.773015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.773015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.235831 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.215 local terms energy: -126.706548 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -545.047645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.047645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.433211 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -156.442 Base-Backbone interact. energy: 1.676 local terms energy: -136.026684 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -545.173950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.173950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.506328 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -154.186 Base-Backbone interact. energy: 0.174 local terms energy: -137.620420 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -46.567 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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -612.224623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.224623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.326406 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.001 local terms energy: -169.642857 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -51.287 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -610.909880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.909880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.042913 (E_RNA) where: Base-Base interactions energy: -446.505 where: short stacking energy: -175.908 Base-Backbone interact. energy: -0.000 local terms energy: -164.702545 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.133 (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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -597.551167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.551167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.806270 (E_RNA) where: Base-Base interactions energy: -435.188 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.001 local terms energy: -162.617295 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -598.180213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.180213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.483844 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.000 local terms energy: -164.809728 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -581.715243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.715243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.117546 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -174.194 Base-Backbone interact. energy: -0.282 local terms energy: -139.241104 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -50.343 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: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -572.790153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.790153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.038623 (E_RNA) where: Base-Base interactions energy: -427.224 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.001 local terms energy: -145.813649 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -565.087058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.847503 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -160.023 Base-Backbone interact. energy: 1.057 local terms energy: -146.251172 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -551.051088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.051088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.632733 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.005 local terms energy: -141.516906 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -47.795 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: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -534.383899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.383899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877643 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.125 local terms energy: -132.408293 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -46.482 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: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -552.469762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.469762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.647975 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.006 local terms energy: -135.635157 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.183 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: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -617.016044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.016044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.314542 (E_RNA) where: Base-Base interactions energy: -451.178 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.001 local terms energy: -166.390163 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -601.834079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.834079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.179725 (E_RNA) where: Base-Base interactions energy: -442.297 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.009 local terms energy: -159.873972 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -601.871085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.871085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969990 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.002 local terms energy: -165.344610 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -597.808211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.808211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.356535 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.017 local terms energy: -158.165584 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.672 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: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -592.214385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.214385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.252449 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.002 local terms energy: -157.231962 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.569 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -581.008461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.008461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.220656 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.160 local terms energy: -160.339815 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -561.580859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.580859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.119145 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.007 local terms energy: -147.933845 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -564.117231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.117231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.526788 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -157.839 Base-Backbone interact. energy: 0.016 local terms energy: -149.211327 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -562.007684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.007684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173196 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.575 local terms energy: -137.998318 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -527.884190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.884190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.338912 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.126 local terms energy: -122.245233 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -44.048 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -609.726820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.726820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.885403 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.126 local terms energy: -168.295218 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -52.064 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: 415 Temperature: 0.950000 Total energy: -602.007440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.086858 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.001 local terms energy: -155.046819 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -609.759040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.759040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.899142 (E_RNA) where: Base-Base interactions energy: -438.582 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.042 local terms energy: -171.493196 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -593.416528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.727358 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.122 local terms energy: -160.746853 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.081 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -587.267857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460052 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.021 local terms energy: -163.593580 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.565 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: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -567.926863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.926863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543837 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.169 local terms energy: -147.283092 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -568.386375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.386375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.566026 (E_RNA) where: Base-Base interactions energy: -419.072 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.006 local terms energy: -149.487908 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.312 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: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -550.290901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.725008 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.002 local terms energy: -140.577832 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -48.137 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -569.429977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590242 (E_RNA) where: Base-Base interactions energy: -422.038 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.003 local terms energy: -147.885072 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -526.307078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.307078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.853184 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.008 local terms energy: -117.919340 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -44.405 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: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -614.532983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.532983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.711648 (E_RNA) where: Base-Base interactions energy: -448.341 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.001 local terms energy: -166.369778 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -600.069665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.069665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.282330 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.002 local terms energy: -162.965911 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -605.647529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.647529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.845024 (E_RNA) where: Base-Base interactions energy: -442.196 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.001 local terms energy: -164.987732 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -586.583558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.930505 (E_RNA) where: Base-Base interactions energy: -433.657 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.044 local terms energy: -153.229669 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -593.093527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.093527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247778 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.001 local terms energy: -162.727667 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -566.282883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.282883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.654281 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.122 local terms energy: -145.600646 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -568.761643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.761643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.527459 (E_RNA) where: Base-Base interactions energy: -415.409 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.001 local terms energy: -154.117884 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -48.709 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -564.054826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.054826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.230438 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.585 local terms energy: -145.271950 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -45.883 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -529.863822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.863822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.376956 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.010 local terms energy: -136.258874 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -50.121 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: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -561.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.867688 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.123 local terms energy: -132.024096 where: bonds (distance) C4'-P energy: -10.780 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -51.701 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -619.235877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.235877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.330561 (E_RNA) where: Base-Base interactions energy: -447.290 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.001 local terms energy: -172.039659 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.955 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: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -598.923016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.923016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.299263 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.002 local terms energy: -166.555118 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -598.145515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.145515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284698 (E_RNA) where: Base-Base interactions energy: -440.333 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.001 local terms energy: -157.950302 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -50.682 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: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -592.563492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895980 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.010 local terms energy: -159.870413 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.688 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: 417 Temperature: 1.100000 Total energy: -577.156341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.156341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692361 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.002 local terms energy: -157.602857 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -579.779713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.779713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294820 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.004 local terms energy: -164.141818 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -573.241088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590193 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.006 local terms energy: -140.014691 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -556.486490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.486490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887125 (E_RNA) where: Base-Base interactions energy: -410.872 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.159 local terms energy: -145.855858 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -572.543022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.543022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.782973 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.003 local terms energy: -146.782362 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.960 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: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -545.546297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.546297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125682 (E_RNA) where: Base-Base interactions energy: -407.378 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.004 local terms energy: -138.744539 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.322 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -607.843969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.843969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.174211 (E_RNA) where: Base-Base interactions energy: -449.603 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.001 local terms energy: -158.796372 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -619.107534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.107534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.316973 (E_RNA) where: Base-Base interactions energy: -451.175 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.000 local terms energy: -168.141848 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -50.339 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -604.809620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.809620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040319 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.001 local terms energy: -161.406852 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -592.332446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.332446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.404773 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.001 local terms energy: -159.865533 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -574.749361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.749361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.102802 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.020 local terms energy: -137.397932 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -577.170388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.170388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.331835 (E_RNA) where: Base-Base interactions energy: -428.572 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.001 local terms energy: -148.759167 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -553.157828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.157828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.639874 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -152.685 Base-Backbone interact. energy: -0.026 local terms energy: -147.123166 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -558.730172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.986113 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.042 local terms energy: -144.584268 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -570.557922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.803293 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.128 local terms energy: -155.689880 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -49.911 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: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -547.718275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.718275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172843 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.045 local terms energy: -137.376818 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -48.778 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -604.047047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.047047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.076489 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.002 local terms energy: -160.962866 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -606.360771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721005 (E_RNA) where: Base-Base interactions energy: -439.309 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.000 local terms energy: -167.411466 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -610.592292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.592292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.026944 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.001 local terms energy: -174.336216 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -580.404703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830885 (E_RNA) where: Base-Base interactions energy: -435.384 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.043 local terms energy: -145.403810 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -580.063461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.063461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.348471 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.003 local terms energy: -155.711945 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -577.806882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.978460 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.001 local terms energy: -152.511763 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -552.374015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.374015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.751615 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.004 local terms energy: -150.090081 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -45.716 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: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -545.542856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.542856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.362924 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.004 local terms energy: -141.638966 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -538.285637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.285637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.859987 (E_RNA) where: Base-Base interactions energy: -405.623 where: short stacking energy: -149.445 Base-Backbone interact. energy: -0.004 local terms energy: -133.233311 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -48.211 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: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -553.705080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.705080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214999 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.003 local terms energy: -139.387823 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -49.612 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: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -612.696630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.696630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.008273 (E_RNA) where: Base-Base interactions energy: -449.105 where: short stacking energy: -176.636 Base-Backbone interact. energy: -0.000 local terms energy: -164.034278 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -605.674802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.674802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.885936 (E_RNA) where: Base-Base interactions energy: -443.022 where: short stacking energy: -174.677 Base-Backbone interact. energy: -0.001 local terms energy: -162.863202 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -595.839083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.839083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.964846 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.002 local terms energy: -162.529814 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -575.524460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.524460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840312 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -162.579 Base-Backbone interact. energy: 2.377 local terms energy: -154.498290 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -589.452133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.452133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.883113 (E_RNA) where: Base-Base interactions energy: -431.246 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.032 local terms energy: -158.605469 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -49.813 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: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -581.321713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.528154 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.575 local terms energy: -150.152681 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -565.939748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.939748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.412391 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.003 local terms energy: -148.556248 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -47.327 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: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -561.304449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.304449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623541 (E_RNA) where: Base-Base interactions energy: -415.461 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.002 local terms energy: -146.160756 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -49.602 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: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -558.263806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.263806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.621881 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.001 local terms energy: -144.604018 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -534.743706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.743706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134179 (E_RNA) where: Base-Base interactions energy: -406.408 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.042 local terms energy: -128.684453 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -47.315 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -604.729688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.729688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.858389 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.001 local terms energy: -168.709439 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.401 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: 421 Temperature: 0.950000 Total energy: -611.898159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.114009 (E_RNA) where: Base-Base interactions energy: -446.145 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.290 local terms energy: -165.679576 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -52.208 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: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -600.543732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.576389 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.000 local terms energy: -160.615543 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -596.189369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.189369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.541085 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.005 local terms energy: -164.639798 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -581.514373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.791389 (E_RNA) where: Base-Base interactions energy: -432.398 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.003 local terms energy: -149.833660 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -576.259262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.259262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.819039 (E_RNA) where: Base-Base interactions energy: -418.638 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.001 local terms energy: -158.180118 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -46.779 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -580.404072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684537 (E_RNA) where: Base-Base interactions energy: -425.775 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.001 local terms energy: -154.908567 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -560.309562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.309562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.772057 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.006 local terms energy: -145.584888 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -563.223198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.223198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.441469 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.003 local terms energy: -138.528806 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -46.779 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: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -522.878615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.878615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.528658 (E_RNA) where: Base-Base interactions energy: -395.794 where: short stacking energy: -144.197 Base-Backbone interact. energy: -0.445 local terms energy: -127.289488 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -610.801844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.801844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.981870 (E_RNA) where: Base-Base interactions energy: -446.026 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.003 local terms energy: -164.952268 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -610.770385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.770385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.888164 (E_RNA) where: Base-Base interactions energy: -449.057 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.001 local terms energy: -163.438260 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -597.515159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.515159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807574 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.000 local terms energy: -162.128114 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -589.569284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.569284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.658535 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.002 local terms energy: -152.495684 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.181 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -587.745320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.179326 (E_RNA) where: Base-Base interactions energy: -428.129 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.003 local terms energy: -160.046941 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -584.840856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.840856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.000610 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.007 local terms energy: -158.030960 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -50.728 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: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -571.955566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.955566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.231537 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.004 local terms energy: -155.510738 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -50.244 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: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -547.763129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.065411 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.003 local terms energy: -140.783282 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -44.467 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -553.437860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.610654 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.032 local terms energy: -140.534111 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -47.241 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -534.791605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.272889 (E_RNA) where: Base-Base interactions energy: -397.493 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.015 local terms energy: -137.764783 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -45.488 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -611.782902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.782902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.036858 (E_RNA) where: Base-Base interactions energy: -449.025 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.001 local terms energy: -163.010836 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -50.407 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: 423 Temperature: 0.950000 Total energy: -600.367989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784447 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.003 local terms energy: -162.314403 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.405 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: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -596.601253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.781056 (E_RNA) where: Base-Base interactions energy: -434.055 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.011 local terms energy: -162.715165 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -595.584178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141865 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.042 local terms energy: -159.154777 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -51.127 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -586.137690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782994 (E_RNA) where: Base-Base interactions energy: -431.578 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.001 local terms energy: -155.203886 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -49.999 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -573.587898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.195702 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.239 local terms energy: -148.317972 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -572.335655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.335655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743518 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.285 local terms energy: -146.834211 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -563.543020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.543020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.150703 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.007 local terms energy: -144.178897 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -48.550 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: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -547.340393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.576735 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.002 local terms energy: -135.252615 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -46.684 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -541.400820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.400820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.932768 (E_RNA) where: Base-Base interactions energy: -410.270 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.006 local terms energy: -131.656860 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -616.923918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.923918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.015961 (E_RNA) where: Base-Base interactions energy: -445.471 where: short stacking energy: -173.328 Base-Backbone interact. energy: -0.000 local terms energy: -171.544537 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -52.746 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: 424 Temperature: 0.950000 Total energy: -603.135791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.415312 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.002 local terms energy: -160.990334 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -50.388 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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -599.081174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.081174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.306988 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.157 local terms energy: -163.784728 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -583.058417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.642748 (E_RNA) where: Base-Base interactions energy: -422.632 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.001 local terms energy: -161.010195 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -584.570295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.570295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.033110 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -160.702 Base-Backbone interact. energy: 1.397 local terms energy: -165.116513 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -48.319 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: 424 Temperature: 1.150000 Total energy: -584.002493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.002493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524126 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.001 local terms energy: -153.444738 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -560.202186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.202186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.422622 (E_RNA) where: Base-Base interactions energy: -414.487 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.001 local terms energy: -145.934209 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -47.346 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: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -572.303935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.303935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589844 (E_RNA) where: Base-Base interactions energy: -414.432 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.001 local terms energy: -158.157414 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.143 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: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -549.795190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.795190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.994615 (E_RNA) where: Base-Base interactions energy: -408.881 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.593 local terms energy: -140.520336 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -48.079 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -553.305129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476123 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.003 local terms energy: -128.475351 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -46.890 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: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -607.110668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.457732 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.001 local terms energy: -164.913173 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -600.938599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.938599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.284746 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.001 local terms energy: -163.217521 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -594.302957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.302957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908326 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.001 local terms energy: -163.251156 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -590.799371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.799371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.840420 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.001 local terms energy: -158.116260 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -585.363120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.363120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593138 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.000 local terms energy: -154.646372 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.230 (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: 425 Temperature: 1.150000 Total energy: -584.019560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.019560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785401 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.281 local terms energy: -152.289844 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.654 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -574.540123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.540123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247696 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.280 local terms energy: -161.599544 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -568.883015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327140 (E_RNA) where: Base-Base interactions energy: -412.210 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.057 local terms energy: -157.060032 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -550.247806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.247806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.232101 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.112 local terms energy: -149.070736 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -553.368866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.368866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641460 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -159.567 Base-Backbone interact. energy: 0.506 local terms energy: -130.766616 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -47.107 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -610.091773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.091773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.256378 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.042 local terms energy: -167.956098 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -52.955 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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -606.355928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.541397 (E_RNA) where: Base-Base interactions energy: -452.440 where: short stacking energy: -179.114 Base-Backbone interact. energy: -0.001 local terms energy: -154.099913 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -606.794752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.794752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.001370 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.000 local terms energy: -165.671864 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -587.236060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.236060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530626 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.002 local terms energy: -155.152155 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -580.852427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.106835 (E_RNA) where: Base-Base interactions energy: -434.017 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.137 local terms energy: -146.952512 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -51.540 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: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -573.315651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.315651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.562057 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.001 local terms energy: -149.176362 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -565.198327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.198327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.625779 (E_RNA) where: Base-Base interactions energy: -419.881 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.007 local terms energy: -145.738009 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -564.542260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.542260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.748096 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.149 local terms energy: -144.165063 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -47.806 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: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -545.509952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.509952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.746068 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.001 local terms energy: -133.570894 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -46.573 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: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -555.641650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.641650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957477 (E_RNA) where: Base-Base interactions energy: -413.304 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.002 local terms energy: -142.650621 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -48.983 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -610.002427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.002427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.089205 (E_RNA) where: Base-Base interactions energy: -447.756 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.001 local terms energy: -162.332701 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -51.358 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -607.333246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.038994 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -174.023 Base-Backbone interact. energy: -0.000 local terms energy: -168.076024 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.537 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: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -595.986152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.986152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204902 (E_RNA) where: Base-Base interactions energy: -442.008 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.006 local terms energy: -154.191099 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.527 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -586.767782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.876261 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.003 local terms energy: -152.602372 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.891 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: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -575.664725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.664725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.003714 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.003 local terms energy: -149.803574 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -583.093104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.093104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437085 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.696 local terms energy: -152.190254 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -569.521194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.521194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.691065 (E_RNA) where: Base-Base interactions energy: -419.132 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.001 local terms energy: -153.609481 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -551.948532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.948532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.370511 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.163 local terms energy: -136.889761 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -48.614 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -573.111848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.111848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.695588 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.002 local terms energy: -149.001185 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -544.230126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.230126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.311953 (E_RNA) where: Base-Base interactions energy: -411.361 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.185 local terms energy: -132.765683 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -46.839 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -614.012844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.012844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.133731 (E_RNA) where: Base-Base interactions energy: -447.351 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.001 local terms energy: -166.781954 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -606.697295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.697295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445200 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.007 local terms energy: -168.892663 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.615 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: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -598.116424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.116424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.244228 (E_RNA) where: Base-Base interactions energy: -437.909 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.000 local terms energy: -160.334674 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.820 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: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -589.483066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.483066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.798512 (E_RNA) where: Base-Base interactions energy: -431.125 where: short stacking energy: -160.037 Base-Backbone interact. energy: 0.657 local terms energy: -159.330461 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -592.550364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.550364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959303 (E_RNA) where: Base-Base interactions energy: -430.015 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.123 local terms energy: -164.590614 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -584.809695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.247817 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.158 local terms energy: -147.581137 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -577.048849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.225078 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.002 local terms energy: -152.701890 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -563.703044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.703044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.814259 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.007 local terms energy: -139.551704 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -570.572052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.450330 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.001 local terms energy: -156.809326 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -548.920568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.920568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.658333 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.290 local terms energy: -135.352933 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.149 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -617.854443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.854443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.948965 (E_RNA) where: Base-Base interactions energy: -446.996 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.001 local terms energy: -170.952007 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.366 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -604.077599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.077599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.256231 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.001 local terms energy: -165.290175 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.354 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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -596.594041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.594041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.723626 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.002 local terms energy: -156.979435 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -584.782672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.782672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.971133 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.610 local terms energy: -162.427666 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -586.426489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.426489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.839302 (E_RNA) where: Base-Base interactions energy: -428.775 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.001 local terms energy: -158.064059 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -47.865 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: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -579.074640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645570 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.292 local terms energy: -154.468222 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -49.105 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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -569.082258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.082258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.264421 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.049 local terms energy: -152.185221 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.128 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -557.023194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.023194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544440 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.291 local terms energy: -138.070725 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -51.000 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -558.372081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077544 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.011 local terms energy: -150.529726 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -563.369002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.369002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692014 (E_RNA) where: Base-Base interactions energy: -416.565 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.102 local terms energy: -147.388194 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -615.362027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.362027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.497783 (E_RNA) where: Base-Base interactions energy: -446.982 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.000 local terms energy: -168.515321 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -49.628 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -607.401117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.401117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505726 (E_RNA) where: Base-Base interactions energy: -449.228 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.412 local terms energy: -157.865805 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -586.670701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.670701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.569950 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.005 local terms energy: -160.860899 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -585.686091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.686091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.488236 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.167 local terms energy: -151.512318 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -47.703 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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -582.989364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.989364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.489267 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.061 local terms energy: -156.782197 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.851 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: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -576.809173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135336 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.000 local terms energy: -153.641809 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -561.754239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.754239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.913089 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.002 local terms energy: -144.024926 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -46.188 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -549.782556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.782556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.938429 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -155.431 Base-Backbone interact. energy: 0.928 local terms energy: -144.938384 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.354 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: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -573.137630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.137630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.469119 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.001 local terms energy: -144.054351 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -544.187318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.187318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.336567 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.001 local terms energy: -133.552488 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -48.874 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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -611.862774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.862774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.001087 (E_RNA) where: Base-Base interactions energy: -449.262 where: short stacking energy: -175.892 Base-Backbone interact. energy: -0.004 local terms energy: -162.735166 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.085 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: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -607.120166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.120166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.371228 (E_RNA) where: Base-Base interactions energy: -441.486 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.001 local terms energy: -165.884381 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -51.149 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -585.166264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.166264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.778437 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.010 local terms energy: -164.133242 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -589.061889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.061889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.304293 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.001 local terms energy: -160.199955 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -48.548 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: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -584.487594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.487594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.678772 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -159.837 Base-Backbone interact. energy: 1.245 local terms energy: -156.873159 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -50.245 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -586.533454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.533454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.816736 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.000 local terms energy: -155.557860 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -559.646922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.646922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.127606 (E_RNA) where: Base-Base interactions energy: -411.321 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.016 local terms energy: -148.790299 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -563.570166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.857501 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.005 local terms energy: -143.942176 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -547.153905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.153905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374242 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.002 local terms energy: -144.213416 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -49.300 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: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -554.243946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.622493 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.001 local terms energy: -133.757250 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -610.185111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.185111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.588754 (E_RNA) where: Base-Base interactions energy: -441.514 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.003 local terms energy: -169.071692 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -610.453538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.453538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.503031 (E_RNA) where: Base-Base interactions energy: -450.932 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.000 local terms energy: -160.654627 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -590.179098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.179098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828906 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.157 local terms energy: -152.258760 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -581.644897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.644897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852282 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.004 local terms energy: -156.775292 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -581.384408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.566931 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.156 local terms energy: -152.856058 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.691 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -579.053368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.344260 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.007 local terms energy: -144.469409 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -571.367849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.367849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913915 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.003 local terms energy: -157.312820 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -561.015251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.320456 (E_RNA) where: Base-Base interactions energy: -412.963 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.122 local terms energy: -148.234852 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -48.070 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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -548.841550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.841550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362171 (E_RNA) where: Base-Base interactions energy: -403.599 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.086 local terms energy: -145.789287 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -544.224015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.224015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583864 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -155.439 Base-Backbone interact. energy: 2.139 local terms energy: -136.509960 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -619.309902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.309902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.805304 (E_RNA) where: Base-Base interactions energy: -454.870 where: short stacking energy: -177.735 Base-Backbone interact. energy: -0.002 local terms energy: -164.932786 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -600.115477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.312596 (E_RNA) where: Base-Base interactions energy: -446.574 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.240 local terms energy: -153.824939 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -595.217880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.539363 (E_RNA) where: Base-Base interactions energy: -435.189 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.042 local terms energy: -160.308439 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.490 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: 433 Temperature: 1.050000 Total energy: -592.909954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.909954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375918 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.005 local terms energy: -157.259988 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -572.730734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.730734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.966415 (E_RNA) where: Base-Base interactions energy: -424.746 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.415 local terms energy: -147.805494 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -46.802 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: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -574.572381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956988 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.001 local terms energy: -154.212366 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -48.083 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -579.217147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.217147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226146 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.280 local terms energy: -150.109961 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -559.131813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.131813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.482858 (E_RNA) where: Base-Base interactions energy: -415.264 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.006 local terms energy: -147.345499 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -553.330910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.330910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.783213 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.003 local terms energy: -147.373045 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -560.374365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.479570 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.004 local terms energy: -139.452872 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -48.237 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: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -607.408347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.408347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.758108 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.001 local terms energy: -166.514500 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.473 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: 434 Temperature: 0.950000 Total energy: -612.626389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.626389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.716506 (E_RNA) where: Base-Base interactions energy: -445.339 where: short stacking energy: -173.258 Base-Backbone interact. energy: -0.003 local terms energy: -167.374425 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -594.613439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.613439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.200252 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.001 local terms energy: -160.437398 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.773 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -586.313655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.313655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.575542 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -169.461 Base-Backbone interact. energy: -0.001 local terms energy: -146.219816 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -575.642110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.642110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024579 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.040 local terms energy: -149.583730 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -581.533009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.533009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.113078 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.002 local terms energy: -152.883374 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -552.920784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081564 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.074 local terms energy: -137.681405 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -46.049 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -564.686223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.686223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.111595 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.240 local terms energy: -145.650879 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -47.157 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: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -555.385336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.385336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719731 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.001 local terms energy: -148.293384 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -50.745 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -563.013917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.013917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.544598 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.001 local terms energy: -148.536547 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -47.551 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: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -606.605136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.793576 (E_RNA) where: Base-Base interactions energy: -447.093 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.003 local terms energy: -159.697808 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.567 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.207137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.207137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.359011 (E_RNA) where: Base-Base interactions energy: -446.012 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.157 local terms energy: -155.190876 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.939 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: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -604.124038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.124038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535529 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.002 local terms energy: -170.645209 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -585.608733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097277 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.001 local terms energy: -158.339567 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.576 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: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -584.389193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523124 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.635 local terms energy: -149.718702 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -48.270 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: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -572.347150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752355 (E_RNA) where: Base-Base interactions energy: -423.367 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.000 local terms energy: -149.385375 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -49.338 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: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -556.763649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.183553 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.054 local terms energy: -141.454374 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.059 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -553.612611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.612611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712052 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.001 local terms energy: -128.069776 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -548.878984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.878984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427156 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.004 local terms energy: -149.001557 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.780 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -550.695347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.496586 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.001 local terms energy: -141.966821 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -604.201980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.292314 (E_RNA) where: Base-Base interactions energy: -448.433 where: short stacking energy: -176.492 Base-Backbone interact. energy: -0.001 local terms energy: -158.165573 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -600.124260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.124260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.497728 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.014 local terms energy: -165.930623 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -597.527151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.527151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.709156 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.006 local terms energy: -161.526779 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -594.448793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.448793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.987157 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -173.109 Base-Backbone interact. energy: -0.001 local terms energy: -156.911619 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.281 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -587.627172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.627172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989922 (E_RNA) where: Base-Base interactions energy: -429.082 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.003 local terms energy: -158.905538 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.356 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -579.705561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.705561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.150652 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.165 local terms energy: -154.479909 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -575.064063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.312097 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.001 local terms energy: -149.107019 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -548.266075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.266075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.613897 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -158.148 Base-Backbone interact. energy: 0.809 local terms energy: -132.662037 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -563.757418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.757418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981298 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.002 local terms energy: -142.415683 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -50.054 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -543.694890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.694890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.732581 (E_RNA) where: Base-Base interactions energy: -419.942 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.002 local terms energy: -123.788414 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -48.930 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -613.164915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.164915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.282922 (E_RNA) where: Base-Base interactions energy: -448.794 where: short stacking energy: -174.265 Base-Backbone interact. energy: -0.012 local terms energy: -164.476198 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -50.493 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: 437 Temperature: 0.950000 Total energy: -590.527695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.527695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047154 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -174.159 Base-Backbone interact. energy: -0.001 local terms energy: -153.304527 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.765 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: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -599.697547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.697547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.494847 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -175.614 Base-Backbone interact. energy: -0.002 local terms energy: -159.993048 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -586.304035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.304035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736188 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.002 local terms energy: -155.628886 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -588.194456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.194456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258439 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.001 local terms energy: -157.635698 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -580.904742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.904742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345774 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.004 local terms energy: -147.645111 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -563.446698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712216 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.001 local terms energy: -147.283884 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -565.178825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.178825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.465544 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.276 local terms energy: -150.315149 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -547.534691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.534691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.601504 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.217 local terms energy: -134.527456 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -48.040 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: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -542.055277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.055277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.713925 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.001 local terms energy: -134.779083 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.824 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: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -604.392148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.392148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.701888 (E_RNA) where: Base-Base interactions energy: -446.714 where: short stacking energy: -174.902 Base-Backbone interact. energy: -0.015 local terms energy: -157.972199 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -596.989813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.989813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.186948 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.003 local terms energy: -158.480283 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -598.446680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.446680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.726743 (E_RNA) where: Base-Base interactions energy: -436.046 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.043 local terms energy: -162.637375 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -51.365 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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -589.734735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.148319 (E_RNA) where: Base-Base interactions energy: -430.111 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.163 local terms energy: -159.874326 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -49.179 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -602.230737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.230737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648389 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.002 local terms energy: -170.710036 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -573.837413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.837413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320794 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.001 local terms energy: -145.441672 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -50.702 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: 438 Temperature: 1.200000 Total energy: -573.621099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.621099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004363 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.015 local terms energy: -158.313070 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -565.060720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.060720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.365609 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.001 local terms energy: -142.010818 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -547.582233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.582233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.750407 (E_RNA) where: Base-Base interactions energy: -410.966 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.014 local terms energy: -136.770941 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -546.774056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.774056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.137545 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.003 local terms energy: -136.412014 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -606.509256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.509256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.722029 (E_RNA) where: Base-Base interactions energy: -445.676 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.001 local terms energy: -161.044780 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.905 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: 439 Temperature: 0.950000 Total energy: -587.451562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.451562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.694889 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.003 local terms energy: -156.723336 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -598.122739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.168805 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.001 local terms energy: -167.554066 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -593.568386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.814329 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.041 local terms energy: -161.740396 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -589.104096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408842 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.001 local terms energy: -167.240966 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -581.226706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.226706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.311727 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.002 local terms energy: -147.349644 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -51.242 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: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -579.508685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.508685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961362 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.004 local terms energy: -151.796021 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -577.787104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.787104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.152675 (E_RNA) where: Base-Base interactions energy: -423.373 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.004 local terms energy: -155.918764 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -541.385979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.385979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.109663 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.194 local terms energy: -132.076468 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -550.888035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.888035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.403467 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.001 local terms energy: -144.998190 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -45.612 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: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -600.017089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.017089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339650 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.002 local terms energy: -162.405073 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -48.051 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -607.031082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.031082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.205696 (E_RNA) where: Base-Base interactions energy: -447.061 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.001 local terms energy: -160.143928 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -50.515 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: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -596.838912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173909 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.003 local terms energy: -158.409243 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -49.231 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: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -595.319323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.319323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675504 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.042 local terms energy: -161.067617 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -51.528 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: 440 Temperature: 1.100000 Total energy: -590.955907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338555 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.002 local terms energy: -157.144898 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -573.283011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.283011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040736 (E_RNA) where: Base-Base interactions energy: -422.766 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.017 local terms energy: -151.257959 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -568.965411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.965411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.254264 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -158.923 Base-Backbone interact. energy: 1.308 local terms energy: -152.167885 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -561.331505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.643149 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.002 local terms energy: -141.839315 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -556.838271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.838271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.729027 (E_RNA) where: Base-Base interactions energy: -412.053 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.001 local terms energy: -145.674946 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.862 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -544.545050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.545050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.097702 (E_RNA) where: Base-Base interactions energy: -404.253 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.053 local terms energy: -141.916133 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -607.460571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.460571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.477723 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -169.510 Base-Backbone interact. energy: 0.322 local terms energy: -169.982051 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -51.370 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -604.172847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237808 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.002 local terms energy: -159.288281 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.563 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: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -606.122514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.122514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.607515 (E_RNA) where: Base-Base interactions energy: -437.878 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.004 local terms energy: -168.725563 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -588.265239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.265239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697572 (E_RNA) where: Base-Base interactions energy: -427.622 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.002 local terms energy: -161.073395 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.866 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: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -587.589080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.589080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.841806 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -162.914 Base-Backbone interact. energy: 0.315 local terms energy: -164.246865 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -577.881381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.881381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.668978 (E_RNA) where: Base-Base interactions energy: -435.940 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.001 local terms energy: -142.727880 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -574.561598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.561598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.139859 (E_RNA) where: Base-Base interactions energy: -424.509 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.001 local terms energy: -150.630187 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -48.550 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: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -559.181390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.181390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544689 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.001 local terms energy: -145.930072 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.151 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -560.800685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.800685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020493 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.004 local terms energy: -149.231778 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -49.617 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -545.016016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.016016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.566517 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -160.704 Base-Backbone interact. energy: 0.202 local terms energy: -131.692132 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -609.753520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.753520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.009022 (E_RNA) where: Base-Base interactions energy: -452.312 where: short stacking energy: -174.100 Base-Backbone interact. energy: -0.002 local terms energy: -157.695091 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -50.511 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -605.608506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.608506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971788 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.042 local terms energy: -166.998597 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -51.103 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: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -598.260534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476339 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.002 local terms energy: -161.943662 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.034 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: 442 Temperature: 1.050000 Total energy: -590.106903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.106903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324387 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.580 local terms energy: -161.795466 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -590.332577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.332577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.482389 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.051 local terms energy: -150.595162 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.305 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: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -589.039382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.039382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.082285 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -166.927 Base-Backbone interact. energy: 0.794 local terms energy: -158.673491 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -579.439538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.439538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481067 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.308 local terms energy: -147.943250 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -48.650 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -572.380286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.539138 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.000 local terms energy: -146.178284 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -544.903233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.903233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189298 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.023 local terms energy: -146.672041 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -48.380 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: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -549.839822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.839822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.348227 (E_RNA) where: Base-Base interactions energy: -398.275 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.001 local terms energy: -152.072678 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -607.440366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.440366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.694026 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.001 local terms energy: -167.488962 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -51.960 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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -604.453474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.630102 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.001 local terms energy: -164.388699 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.479 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: 443 Temperature: 1.000000 Total energy: -601.693052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.116174 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.003 local terms energy: -164.756888 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -51.927 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: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -587.138108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.138108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.549573 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.091 local terms energy: -159.295523 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.683 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: 443 Temperature: 1.100000 Total energy: -590.339468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.339468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.441244 (E_RNA) where: Base-Base interactions energy: -429.618 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.001 local terms energy: -160.822055 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -51.326 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: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -577.515604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.717929 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.080 local terms energy: -143.815700 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -46.563 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -572.366612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.366612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.673769 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.158 local terms energy: -155.171383 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -566.273257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.273257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.522023 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.413 local terms energy: -141.820802 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -539.406537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.406537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.699628 (E_RNA) where: Base-Base interactions energy: -390.873 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.010 local terms energy: -148.817145 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -47.459 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: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -548.950115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.476070 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.158 local terms energy: -132.227025 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -47.630 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: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -614.123882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.123882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.384837 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.000 local terms energy: -173.726423 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -606.856601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.856601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.072594 (E_RNA) where: Base-Base interactions energy: -446.388 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.002 local terms energy: -160.683082 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -51.232 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -594.224052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.224052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.415030 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.007 local terms energy: -159.553856 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -591.815326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.815326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.940078 (E_RNA) where: Base-Base interactions energy: -435.401 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.001 local terms energy: -156.537969 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -52.290 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -590.502363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.620340 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.296 local terms energy: -158.314967 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -569.789425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.789425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941127 (E_RNA) where: Base-Base interactions energy: -431.272 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.009 local terms energy: -138.660725 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -575.918120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.111965 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.000 local terms energy: -142.453216 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -573.481927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.481927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681853 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.001 local terms energy: -151.559043 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -50.097 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -543.773523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.773523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.315791 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.046 local terms energy: -140.118307 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -47.710 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -551.481606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.481606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.939699 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.010 local terms energy: -138.877443 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -47.298 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -612.507212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.507212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.728600 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.280 local terms energy: -169.384611 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -52.276 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -593.389340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.835141 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.428 local terms energy: -160.058134 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -602.095286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.095286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.207175 (E_RNA) where: Base-Base interactions energy: -439.027 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.122 local terms energy: -163.058076 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -594.370138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393087 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.000 local terms energy: -157.589937 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -579.407240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.929762 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.006 local terms energy: -151.658736 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -602.564955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.564955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.695930 (E_RNA) where: Base-Base interactions energy: -448.708 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.576 local terms energy: -155.286914 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -556.723485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.723485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.248528 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.124 local terms energy: -140.191201 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -547.608262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.608262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798568 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.002 local terms energy: -135.295106 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.920 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: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -561.011419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.011419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239986 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.001 local terms energy: -136.258394 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -50.926 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -540.390380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.390380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.815310 (E_RNA) where: Base-Base interactions energy: -409.850 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.010 local terms energy: -131.326188 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -603.774402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.774402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053458 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.042 local terms energy: -164.050537 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -586.572163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.900425 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.001 local terms energy: -153.525571 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -600.007896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.007896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.182820 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.000 local terms energy: -163.327965 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.314 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -586.073023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.073023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.509983 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.042 local terms energy: -160.550007 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -578.036921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.036921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648350 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.005 local terms energy: -154.054240 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.249 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: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -573.251765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.251765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.837512 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.012 local terms energy: -149.930159 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -46.772 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: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -558.182703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.542409 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.011 local terms energy: -148.847516 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -561.122023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.122023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490231 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.166 local terms energy: -141.803400 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -51.103 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -568.212025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.212025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.282614 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.001 local terms energy: -139.292350 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -52.016 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -541.217086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.603165 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.106 local terms energy: -132.001483 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -50.596 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -618.422290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.422290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.479361 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.002 local terms energy: -173.967621 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -50.567 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -602.798368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.798368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.015104 (E_RNA) where: Base-Base interactions energy: -441.386 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.000 local terms energy: -161.629260 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -52.701 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -581.992682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.992682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052430 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.006 local terms energy: -157.657520 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -589.571001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.844725 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.157 local terms energy: -158.209483 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -576.036484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437055 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -160.843 Base-Backbone interact. energy: 1.228 local terms energy: -150.352464 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -587.996932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.996932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.215987 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.002 local terms energy: -158.398687 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -547.212715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.212715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.785943 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.007 local terms energy: -140.757005 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -579.449837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.585158 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.156 local terms energy: -153.728774 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -47.067 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -530.980176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.980176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.814922 (E_RNA) where: Base-Base interactions energy: -392.662 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.002 local terms energy: -139.150992 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -518.628169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.628169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.450140 (E_RNA) where: Base-Base interactions energy: -394.234 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.080 local terms energy: -125.136244 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -48.413 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: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -602.330666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.330666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.412986 (E_RNA) where: Base-Base interactions energy: -444.031 where: short stacking energy: -173.558 Base-Backbone interact. energy: -0.001 local terms energy: -158.381252 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.030 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: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -600.489801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.489801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587530 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.001 local terms energy: -161.440431 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -594.883645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.217470 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.022 local terms energy: -158.272517 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -47.802 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: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -585.648447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.912868 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -164.066 Base-Backbone interact. energy: -0.012 local terms energy: -160.495689 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -598.308594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.441004 (E_RNA) where: Base-Base interactions energy: -433.531 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.009 local terms energy: -164.901112 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -51.668 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -584.811518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.811518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.958348 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.000 local terms energy: -160.017346 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -585.442089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.442089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947540 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.005 local terms energy: -155.139497 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.231 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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -548.297422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.297422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562038 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.611 local terms energy: -136.986364 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.573 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: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -557.194093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.194093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.515806 (E_RNA) where: Base-Base interactions energy: -423.184 where: short stacking energy: -160.440 Base-Backbone interact. energy: 0.144 local terms energy: -136.553164 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -533.172038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.172038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.827455 (E_RNA) where: Base-Base interactions energy: -399.724 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.014 local terms energy: -134.088868 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -613.940852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.940852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.155432 (E_RNA) where: Base-Base interactions energy: -444.370 where: short stacking energy: -172.929 Base-Backbone interact. energy: -0.000 local terms energy: -169.784718 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -594.650606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.650606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680609 (E_RNA) where: Base-Base interactions energy: -444.875 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.001 local terms energy: -149.804625 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -597.475562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.475562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556421 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.000 local terms energy: -158.094826 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -582.357850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.357850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.734413 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.126 local terms energy: -147.493441 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -592.124119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.338984 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -167.691 Base-Backbone interact. energy: 0.237 local terms energy: -158.547327 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -582.216196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297278 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.001 local terms energy: -152.547020 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.003 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: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -571.059503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609896 (E_RNA) where: Base-Base interactions energy: -418.077 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.009 local terms energy: -153.523944 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -51.964 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: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -543.445551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.445551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662373 (E_RNA) where: Base-Base interactions energy: -403.882 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.014 local terms energy: -139.766289 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -550.792780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.792780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.291913 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.091 local terms energy: -148.668474 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -46.085 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -543.970895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.970895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.521818 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.125 local terms energy: -140.862571 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -50.652 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: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -612.900293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.900293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.114187 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -175.609 Base-Backbone interact. energy: -0.001 local terms energy: -168.746504 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -50.105 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: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -607.501307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.501307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.575462 (E_RNA) where: Base-Base interactions energy: -452.406 where: short stacking energy: -176.898 Base-Backbone interact. energy: -0.001 local terms energy: -155.168525 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -601.928686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.137693 (E_RNA) where: Base-Base interactions energy: -446.932 where: short stacking energy: -177.395 Base-Backbone interact. energy: -0.005 local terms energy: -155.201247 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.062 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -592.940241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354455 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -164.946 Base-Backbone interact. energy: 0.506 local terms energy: -168.095294 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.640 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: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -585.000114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.123511 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.000 local terms energy: -153.455731 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.883 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -583.917824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.917824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289411 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.003 local terms energy: -148.263758 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -578.051886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.051886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.548547 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.001 local terms energy: -154.180004 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.875 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: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -570.607430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.862041 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.007 local terms energy: -146.146362 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -562.792714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.792714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.964959 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.006 local terms energy: -145.636277 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -47.332 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: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -537.402151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.402151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.842184 (E_RNA) where: Base-Base interactions energy: -395.758 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.239 local terms energy: -141.845945 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -47.605 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: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -599.213798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.213798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.377003 (E_RNA) where: Base-Base interactions energy: -442.508 where: short stacking energy: -173.237 Base-Backbone interact. energy: -0.008 local terms energy: -156.861107 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.419 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: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -605.002253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.002253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.117087 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -173.473 Base-Backbone interact. energy: -0.074 local terms energy: -168.045317 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -593.092178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.092178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.310547 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.004 local terms energy: -162.076920 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -52.335 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -581.387068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597026 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.042 local terms energy: -147.128800 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -576.416211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.416211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529690 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.098 local terms energy: -146.934491 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -571.427016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.427016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748904 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.006 local terms energy: -146.566737 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -46.667 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: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -575.450571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.450571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.562025 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.023 local terms energy: -151.505379 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -48.762 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: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -561.227388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.227388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809533 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.082 local terms energy: -151.906114 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -47.598 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: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -552.483257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.022018 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -156.162 Base-Backbone interact. energy: 0.767 local terms energy: -146.893567 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -48.667 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -525.442598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.422359 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.117 local terms energy: -132.344666 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -46.552 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -609.499046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.499046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.661637 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.002 local terms energy: -166.961165 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -606.139838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.139838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.309823 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.001 local terms energy: -165.258790 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -594.438225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.438225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.732542 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.001 local terms energy: -158.746145 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -588.422392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.422392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869490 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.212 local terms energy: -157.998540 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -51.306 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -566.174884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.759322 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.062 local terms energy: -143.892434 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.780 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -574.244464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.481827 (E_RNA) where: Base-Base interactions energy: -429.159 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.008 local terms energy: -145.648133 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -574.147401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289983 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.000 local terms energy: -146.673311 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -47.268 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: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -568.315933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.947982 (E_RNA) where: Base-Base interactions energy: -421.760 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.295 local terms energy: -146.940145 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -531.402315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.402315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.927171 (E_RNA) where: Base-Base interactions energy: -407.446 where: short stacking energy: -150.815 Base-Backbone interact. energy: -0.029 local terms energy: -124.452330 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -43.257 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: 452 Temperature: 1.350000 Total energy: -538.928509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.928509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.724202 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.045 local terms energy: -138.669052 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -613.064914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.064914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.253059 (E_RNA) where: Base-Base interactions energy: -449.836 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.001 local terms energy: -165.289125 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -601.316358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.316358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.507906 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.001 local terms energy: -161.804294 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -589.201377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.201377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552809 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.001 local terms energy: -157.829335 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -578.344951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.860260 (E_RNA) where: Base-Base interactions energy: -420.204 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.018 local terms energy: -158.638428 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.357 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: 453 Temperature: 1.100000 Total energy: -589.906750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.906750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.154997 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.008 local terms energy: -161.681112 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -575.307177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.513258 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.011 local terms energy: -152.482850 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -571.911067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.911067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287597 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.000 local terms energy: -147.072389 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.697 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: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -539.890851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.890851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.076630 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.004 local terms energy: -127.375546 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -561.094626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.264172 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.128 local terms energy: -142.620485 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -529.705057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.705057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.061669 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.601 local terms energy: -131.861411 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -46.792 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: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -617.578582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.578582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.706465 (E_RNA) where: Base-Base interactions energy: -443.643 where: short stacking energy: -176.925 Base-Backbone interact. energy: -0.044 local terms energy: -174.883212 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -600.292563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509498 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.001 local terms energy: -160.224495 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.600 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -592.267640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.267640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461411 (E_RNA) where: Base-Base interactions energy: -438.398 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.005 local terms energy: -154.058329 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -592.703836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.703836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.134608 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.000 local terms energy: -162.745812 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.431 (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: 454 Temperature: 1.100000 Total energy: -586.766485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.766485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083381 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.050 local terms energy: -155.732576 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -567.280445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.280445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.649876 (E_RNA) where: Base-Base interactions energy: -419.176 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.017 local terms energy: -148.456831 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -529.242649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.242649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.469729 (E_RNA) where: Base-Base interactions energy: -403.298 where: short stacking energy: -141.799 Base-Backbone interact. energy: -0.003 local terms energy: -126.168683 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -41.806 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: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -558.480308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.480308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551555 (E_RNA) where: Base-Base interactions energy: -420.385 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.041 local terms energy: -138.125506 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.804 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -558.452513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.173606 (E_RNA) where: Base-Base interactions energy: -406.424 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.007 local terms energy: -152.742786 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -47.731 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: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -556.017792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.017792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.285391 (E_RNA) where: Base-Base interactions energy: -414.052 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.005 local terms energy: -142.627371 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -619.287308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.287308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.471589 (E_RNA) where: Base-Base interactions energy: -459.134 where: short stacking energy: -179.590 Base-Backbone interact. energy: -0.002 local terms energy: -160.335532 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -605.385645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.385645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.606728 (E_RNA) where: Base-Base interactions energy: -442.096 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.157 local terms energy: -163.354315 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -603.432361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.461320 (E_RNA) where: Base-Base interactions energy: -447.122 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.000 local terms energy: -156.338743 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -589.730077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.730077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068572 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.009 local terms energy: -154.444347 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -47.058 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: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -595.682646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.682646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848796 (E_RNA) where: Base-Base interactions energy: -450.928 where: short stacking energy: -177.758 Base-Backbone interact. energy: -0.001 local terms energy: -144.919266 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -582.010812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692177 (E_RNA) where: Base-Base interactions energy: -426.169 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.002 local terms energy: -156.521384 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -545.875750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.294562 (E_RNA) where: Base-Base interactions energy: -416.283 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.008 local terms energy: -130.003956 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -48.390 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: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -558.813236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.813236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.102654 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.001 local terms energy: -139.517324 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -547.030872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.030872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.401189 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.001 local terms energy: -139.004185 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -46.771 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -549.219009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.219009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805051 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.002 local terms energy: -142.785867 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -614.273130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.273130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.688958 (E_RNA) where: Base-Base interactions energy: -446.135 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.000 local terms energy: -168.553868 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -52.064 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: 456 Temperature: 0.950000 Total energy: -604.565049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.565049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.668947 (E_RNA) where: Base-Base interactions energy: -441.597 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -163.071020 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -597.951567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978895 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.001 local terms energy: -159.177974 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.795 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -585.945211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.945211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105700 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.017 local terms energy: -160.536474 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -577.391104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.391104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530296 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.006 local terms energy: -162.102541 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -571.597184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031028 (E_RNA) where: Base-Base interactions energy: -430.042 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.001 local terms energy: -143.002383 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -570.536926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.536926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.989852 (E_RNA) where: Base-Base interactions energy: -410.742 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.499 local terms energy: -160.054422 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -550.043068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.043068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160778 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.415 local terms energy: -134.023462 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -48.405 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: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -560.183869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.183869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.447000 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.005 local terms energy: -144.449184 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -547.988508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.156650 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.153 local terms energy: -134.771790 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -617.271304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.271304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.400145 (E_RNA) where: Base-Base interactions energy: -453.841 where: short stacking energy: -175.963 Base-Backbone interact. energy: -0.001 local terms energy: -163.559136 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -599.352009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.352009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463615 (E_RNA) where: Base-Base interactions energy: -441.664 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.001 local terms energy: -157.797854 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -51.048 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: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -602.236406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.236406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783895 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.124 local terms energy: -164.138930 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -582.338854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.338854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.551178 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.160 local terms energy: -151.852557 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -585.765873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.765873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.925187 (E_RNA) where: Base-Base interactions energy: -431.775 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.041 local terms energy: -154.108289 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.044 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: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -575.605603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743882 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.017 local terms energy: -143.864307 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -565.449005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.606311 (E_RNA) where: Base-Base interactions energy: -417.694 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.002 local terms energy: -147.910681 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -45.331 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: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -563.082611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.082611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.367600 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.242 local terms energy: -143.492403 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -555.402573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.613173 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.001 local terms energy: -140.977566 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -543.315396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.315396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.502576 (E_RNA) where: Base-Base interactions energy: -401.205 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.004 local terms energy: -143.617464 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -603.457225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.457225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.590823 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.001 local terms energy: -163.604708 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -598.731076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.870223 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.468334 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -46.352 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -587.800018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.143691 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.002 local terms energy: -152.757111 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -594.995372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.995372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.257609 (E_RNA) where: Base-Base interactions energy: -426.871 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.001 local terms energy: -168.385173 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -584.172870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.320644 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.000 local terms energy: -154.499859 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -579.606875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.606875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848603 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.001 local terms energy: -149.684648 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.803 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: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -568.493592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.493592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.198234 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.001 local terms energy: -147.981608 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -558.971766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.971766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.588247 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -155.514 Base-Backbone interact. energy: 0.023 local terms energy: -148.770495 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -540.917666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.917666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369536 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.015 local terms energy: -137.948847 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -545.273690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.273690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.675665 (E_RNA) where: Base-Base interactions energy: -417.195 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.047 local terms energy: -128.433648 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -44.504 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: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -616.641971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.641971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.995788 (E_RNA) where: Base-Base interactions energy: -453.217 where: short stacking energy: -176.886 Base-Backbone interact. energy: -0.375 local terms energy: -163.403880 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -607.215764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.215764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.525118 (E_RNA) where: Base-Base interactions energy: -445.657 where: short stacking energy: -171.401 Base-Backbone interact. energy: -0.022 local terms energy: -162.569166 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -595.707179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.707179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992018 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.044 local terms energy: -156.782769 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -595.432820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529002 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.001 local terms energy: -159.200379 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.689 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -587.963211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.963211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136636 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.000 local terms energy: -159.122268 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -46.921 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: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -578.519382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.519382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130026 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.011 local terms energy: -143.948141 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -581.078038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.078038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.402945 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.167 local terms energy: -150.018431 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -563.288895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.288895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894612 (E_RNA) where: Base-Base interactions energy: -413.750 where: short stacking energy: -154.248 Base-Backbone interact. energy: 0.587 local terms energy: -151.200852 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -533.033993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.033993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.442070 (E_RNA) where: Base-Base interactions energy: -405.531 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.018 local terms energy: -129.497872 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -540.787755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.787755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.176367 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.099 local terms energy: -136.353412 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -611.059586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.059586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392695 (E_RNA) where: Base-Base interactions energy: -446.388 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.002 local terms energy: -165.002490 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -607.519191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.707351 (E_RNA) where: Base-Base interactions energy: -441.180 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.241 local terms energy: -167.145375 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -597.413922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.629294 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -174.098 Base-Backbone interact. energy: -0.001 local terms energy: -158.497320 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -591.608863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.608863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.866754 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.006 local terms energy: -165.331599 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -596.011032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033466 (E_RNA) where: Base-Base interactions energy: -437.996 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.242 local terms energy: -157.795293 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.768 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: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -582.571621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.181800 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.006 local terms energy: -154.798022 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -569.276565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622792 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.001 local terms energy: -147.370334 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -51.793 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: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -564.091859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.091859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441105 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.773 local terms energy: -151.684505 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -547.149735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.149735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.666167 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.027 local terms energy: -141.953287 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -555.742694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.409777 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.001 local terms energy: -140.064767 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -615.352664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.352664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.461223 (E_RNA) where: Base-Base interactions energy: -450.624 where: short stacking energy: -175.665 Base-Backbone interact. energy: -0.000 local terms energy: -164.837084 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -602.560341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.560341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763768 (E_RNA) where: Base-Base interactions energy: -438.992 where: short stacking energy: -173.087 Base-Backbone interact. energy: -0.002 local terms energy: -165.137748 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -580.907646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.907646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.282456 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.004 local terms energy: -149.831048 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -588.169801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.169801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.261719 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.005 local terms energy: -150.139735 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -581.036395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.036395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.619871 (E_RNA) where: Base-Base interactions energy: -427.779 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.001 local terms energy: -153.839870 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.640 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -570.522663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.522663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.764624 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.002 local terms energy: -150.581301 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -572.943909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527537 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.002 local terms energy: -135.668642 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -51.687 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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -579.701512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.701512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900306 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.042 local terms energy: -160.899269 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -541.967767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.967767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.353849 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.161 local terms energy: -140.161413 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -47.813 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: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -542.308858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.308858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.714976 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -155.861 Base-Backbone interact. energy: -0.002 local terms energy: -136.757457 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -607.725352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.725352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.752984 (E_RNA) where: Base-Base interactions energy: -445.850 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.002 local terms energy: -161.901399 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -599.435815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.435815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613163 (E_RNA) where: Base-Base interactions energy: -443.012 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.003 local terms energy: -158.271599 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -590.388612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.388612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.455543 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.009 local terms energy: -153.888112 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -47.077 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: 462 Temperature: 1.050000 Total energy: -585.716116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808473 (E_RNA) where: Base-Base interactions energy: -438.375 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.001 local terms energy: -147.431773 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -583.238013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.396721 (E_RNA) where: Base-Base interactions energy: -442.185 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.001 local terms energy: -141.522351 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -582.848775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.848775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095920 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.001 local terms energy: -152.712559 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.305 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: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -572.281528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.281528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.569423 (E_RNA) where: Base-Base interactions energy: -419.504 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.003 local terms energy: -153.604044 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -566.317675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.901206 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.001 local terms energy: -146.673390 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -51.092 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -543.391809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.391809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.509272 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.030 local terms energy: -137.026811 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -47.121 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -546.249550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.249550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.598532 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.249 local terms energy: -126.601648 where: bonds (distance) C4'-P energy: -7.241 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -45.427 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: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -606.329917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.329917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.505088 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -171.211 Base-Backbone interact. energy: 2.844 local terms energy: -167.169610 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.757223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.757223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.037851 (E_RNA) where: Base-Base interactions energy: -440.929 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.015 local terms energy: -161.092922 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -593.323976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.552299 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.001 local terms energy: -158.206339 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.524 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: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -584.312396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.312396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505525 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.001 local terms energy: -156.936883 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -581.458885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.506497 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.002 local terms energy: -151.559640 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -577.216170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.216170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.285776 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.052 local terms energy: -153.703179 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -572.616971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.616971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978158 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.123 local terms energy: -147.881101 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -46.489 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -558.321722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.321722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626290 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.052 local terms energy: -141.754371 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -51.214 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: 463 Temperature: 1.300000 Total energy: -541.546094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.546094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.075807 (E_RNA) where: Base-Base interactions energy: -405.647 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.007 local terms energy: -136.421016 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -48.805 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -544.927561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.499892 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.011 local terms energy: -132.582547 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -615.944037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.944037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.199189 (E_RNA) where: Base-Base interactions energy: -449.037 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.001 local terms energy: -167.161636 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -51.422 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -603.368722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.715189 (E_RNA) where: Base-Base interactions energy: -443.630 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.005 local terms energy: -160.080662 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -595.679361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.679361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.917937 (E_RNA) where: Base-Base interactions energy: -437.082 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.003 local terms energy: -158.833113 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -589.509211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.509211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.751798 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.004 local terms energy: -144.726371 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -579.592422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.592422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.875958 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.002 local terms energy: -154.129978 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -576.401086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992344 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.001 local terms energy: -157.068411 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -565.249271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.606690 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.001 local terms energy: -145.669957 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -560.141927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.141927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.322035 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.005 local terms energy: -150.156726 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -46.756 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: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -551.447869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.447869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973609 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.001 local terms energy: -151.712378 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -555.202887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.202887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.509443 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.008 local terms energy: -141.177120 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -46.924 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -607.912151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.912151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.110688 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.002 local terms energy: -168.134150 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -51.277 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: 465 Temperature: 0.950000 Total energy: -603.346343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.346343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.566534 (E_RNA) where: Base-Base interactions energy: -435.049 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.008 local terms energy: -168.509635 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.003 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -596.415283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.720259 (E_RNA) where: Base-Base interactions energy: -442.010 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.007 local terms energy: -154.703712 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -587.697327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.916905 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.001 local terms energy: -154.324934 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -593.453929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.453929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.921954 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.002 local terms energy: -159.460125 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -573.438488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860702 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.001 local terms energy: -157.168687 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -570.264376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.264376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.509519 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.007 local terms energy: -146.905769 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -47.571 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -569.817173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.817173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.973255 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.212 local terms energy: -146.605952 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -46.544 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -544.856079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.856079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.028680 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.157 local terms energy: -128.885200 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -45.488 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: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -554.223433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.223433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.364685 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.002 local terms energy: -148.012783 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -49.363 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: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -615.320281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.320281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.404288 (E_RNA) where: Base-Base interactions energy: -447.773 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.000 local terms energy: -167.630788 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -596.623132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785553 (E_RNA) where: Base-Base interactions energy: -437.532 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.126 local terms energy: -159.127393 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.555 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: 466 Temperature: 1.000000 Total energy: -609.001420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.001420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.156276 (E_RNA) where: Base-Base interactions energy: -443.310 where: short stacking energy: -173.304 Base-Backbone interact. energy: 0.091 local terms energy: -165.936922 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -593.956525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.280459 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.001 local terms energy: -166.223123 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -585.365444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.365444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469585 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.007 local terms energy: -155.126859 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -580.948547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.948547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.097001 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.004 local terms energy: -160.179989 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -50.772 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: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -569.473537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.473537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136622 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.003 local terms energy: -149.037173 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -567.394770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627523 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.001 local terms energy: -150.806181 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.004 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: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -553.504252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.226909 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -153.379 Base-Backbone interact. energy: 0.987 local terms energy: -143.988625 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -50.034 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -541.481951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.481951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.900986 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.001 local terms energy: -135.589717 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -47.484 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -616.494935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.494935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.718447 (E_RNA) where: Base-Base interactions energy: -450.308 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.000 local terms energy: -166.409945 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -52.080 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -601.825185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.825185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526543 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.013 local terms energy: -169.188952 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -595.924198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030170 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.000 local terms energy: -160.290464 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -52.146 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: 467 Temperature: 1.050000 Total energy: -588.929396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.929396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286827 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.011 local terms energy: -144.801820 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -48.356 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: 467 Temperature: 1.100000 Total energy: -586.575986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.575986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.924306 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.000 local terms energy: -157.833699 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -51.265 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: 467 Temperature: 1.150000 Total energy: -595.543714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.716767 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.630 local terms energy: -155.285759 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -570.272659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.571520 (E_RNA) where: Base-Base interactions energy: -438.334 where: short stacking energy: -167.319 Base-Backbone interact. energy: 1.133 local terms energy: -133.370131 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -48.595 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: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -569.274438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.274438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.583944 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.001 local terms energy: -145.686013 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -48.611 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: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -565.590984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.590984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.895040 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.005 local terms energy: -149.159517 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -49.264 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -538.483321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.483321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.197488 (E_RNA) where: Base-Base interactions energy: -400.401 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.002 local terms energy: -138.793992 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -615.504345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.504345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.705245 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.001 local terms energy: -169.957888 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -52.196 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: 468 Temperature: 0.950000 Total energy: -599.228547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.228547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638098 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.001 local terms energy: -163.985866 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -589.719844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.863608 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.043 local terms energy: -149.565478 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -583.825433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086853 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.001 local terms energy: -156.733726 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.825 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: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -586.873166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.873166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016048 (E_RNA) where: Base-Base interactions energy: -422.186 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.001 local terms energy: -164.829015 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -587.707413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928700 (E_RNA) where: Base-Base interactions energy: -429.299 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.001 local terms energy: -158.629027 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.484 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: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -566.704717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.704717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863948 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.010 local terms energy: -142.830436 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -561.122986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.122986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.425346 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -161.914 Base-Backbone interact. energy: -0.004 local terms energy: -142.208679 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -49.440 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -546.054147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.054147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.645498 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -148.958 Base-Backbone interact. energy: 1.655 local terms energy: -146.280945 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -553.929406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.929406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.399088 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.002 local terms energy: -143.021940 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -610.877482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.877482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.212710 (E_RNA) where: Base-Base interactions energy: -447.715 where: short stacking energy: -178.912 Base-Backbone interact. energy: -0.006 local terms energy: -163.491459 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -601.657913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.657913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.735251 (E_RNA) where: Base-Base interactions energy: -446.833 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.001 local terms energy: -154.901152 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.738 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: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -589.228869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.228869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444664 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.001 local terms energy: -154.533702 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -51.009 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: 469 Temperature: 1.050000 Total energy: -595.617565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.617565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.740690 (E_RNA) where: Base-Base interactions energy: -443.159 where: short stacking energy: -173.542 Base-Backbone interact. energy: -0.012 local terms energy: -152.569748 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.774 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: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -585.961245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.961245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042174 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.004 local terms energy: -163.023305 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -582.542760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.542760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.002573 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.130 local terms energy: -156.918917 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -52.762 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: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -567.677047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.677047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.200330 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.043 local terms energy: -141.292585 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.133 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: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -555.731978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.731978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137182 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.239 local terms energy: -145.699749 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -45.345 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -542.203560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.203560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.394777 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.003 local terms energy: -134.330884 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -552.459610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.459610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.694760 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.166 local terms energy: -140.328925 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -48.522 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: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -611.533775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.533775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.707152 (E_RNA) where: Base-Base interactions energy: -443.708 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.000 local terms energy: -167.999323 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.103 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: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -610.233386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.233386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.455724 (E_RNA) where: Base-Base interactions energy: -449.587 where: short stacking energy: -174.459 Base-Backbone interact. energy: -0.000 local terms energy: -160.868987 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -50.691 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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -598.114699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.315291 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -175.572 Base-Backbone interact. energy: -0.000 local terms energy: -156.324858 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -580.548732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.548732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980985 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.575 local terms energy: -161.831943 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -587.272713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.272713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480995 (E_RNA) where: Base-Base interactions energy: -425.737 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.005 local terms energy: -161.738545 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.859 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: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -586.391498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.391498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480063 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.043 local terms energy: -154.030543 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -49.991 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: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -564.378124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.378124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.820721 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -150.373 Base-Backbone interact. energy: 2.720 local terms energy: -155.535075 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -553.676454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.676454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.001289 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.007 local terms energy: -153.535024 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.355 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: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -564.389175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.389175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.026527 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.001 local terms energy: -146.920207 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -47.915 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: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -522.481619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.481619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.759329 (E_RNA) where: Base-Base interactions energy: -396.030 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.005 local terms energy: -126.730151 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.278 (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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -603.439661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651689 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.000 local terms energy: -158.356307 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -600.149309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.149309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.225597 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.002 local terms energy: -159.074192 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -593.708493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936760 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.001 local terms energy: -159.489724 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.161 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -590.535837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688403 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.005 local terms energy: -170.793645 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -575.610750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072774 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.004 local terms energy: -145.437827 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -586.346755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653048 (E_RNA) where: Base-Base interactions energy: -426.280 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.004 local terms energy: -160.369042 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -568.839126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.839126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.161544 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.002 local terms energy: -142.455895 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -564.142080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.142080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375627 (E_RNA) where: Base-Base interactions energy: -419.644 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.001 local terms energy: -144.730444 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.090 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -539.610802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.610802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.257439 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.491 local terms energy: -142.842344 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -46.297 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: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -537.356959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.356959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.801750 (E_RNA) where: Base-Base interactions energy: -402.057 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.003 local terms energy: -135.853462 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -602.136280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.136280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281691 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.014 local terms energy: -170.735733 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.488 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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -607.125850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.125850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.281417 (E_RNA) where: Base-Base interactions energy: -442.704 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.211 local terms energy: -164.366037 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.165 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: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -605.977841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.129105 (E_RNA) where: Base-Base interactions energy: -439.772 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.002 local terms energy: -166.354752 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -594.704655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.840516 (E_RNA) where: Base-Base interactions energy: -441.915 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.000 local terms energy: -152.924979 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.239 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: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -585.303049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794542 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.007 local terms energy: -154.753504 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -570.070716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.070716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.528881 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.006 local terms energy: -139.270116 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -571.322316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.322316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.398423 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.001 local terms energy: -155.633858 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -557.074560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.074560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.807127 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.001 local terms energy: -137.668835 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -537.836029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.836029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.151259 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.013 local terms energy: -144.658624 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -45.047 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -535.564788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.564788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813734 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.001 local terms energy: -146.827394 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.593 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: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -596.703262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.703262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.010152 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.003 local terms energy: -160.541770 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -604.983394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.983394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.335226 (E_RNA) where: Base-Base interactions energy: -456.054 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.043 local terms energy: -149.238361 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -598.205136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.294027 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -173.072 Base-Backbone interact. energy: -0.005 local terms energy: -160.732100 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -591.689832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.014780 (E_RNA) where: Base-Base interactions energy: -434.429 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.008 local terms energy: -157.578511 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -592.382859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.382859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.971537 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.588 local terms energy: -158.728390 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -568.471893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.471893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.656583 (E_RNA) where: Base-Base interactions energy: -420.133 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.002 local terms energy: -148.521872 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -577.689983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.689983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.876150 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.002 local terms energy: -154.204435 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -557.342820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.342820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.681606 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.001 local terms energy: -139.123333 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -47.280 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: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -535.779104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.779104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.284511 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -151.326 Base-Backbone interact. energy: -1.318 local terms energy: -132.097123 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -47.329 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -531.191562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.191562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.660966 (E_RNA) where: Base-Base interactions energy: -403.143 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.635 local terms energy: -127.882605 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -46.738 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: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -610.377019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.377019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.538178 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -169.316 Base-Backbone interact. energy: 0.846 local terms energy: -169.471708 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.056 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -607.704111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.704111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881113 (E_RNA) where: Base-Base interactions energy: -444.509 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.003 local terms energy: -164.188117 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -606.239668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.239668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.482079 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.001 local terms energy: -164.099782 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -594.138098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.138098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338998 (E_RNA) where: Base-Base interactions energy: -437.266 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.009 local terms energy: -157.064352 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -587.808998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.808998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.999553 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.454 local terms energy: -154.063707 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -573.279867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.279867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.852827 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.002 local terms energy: -148.900525 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -561.859331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.859331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314620 (E_RNA) where: Base-Base interactions energy: -425.814 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.290 local terms energy: -136.209855 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.184 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -565.539662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.539662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843971 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.003 local terms energy: -148.922588 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.950 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -546.474033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.474033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.618645 (E_RNA) where: Base-Base interactions energy: -410.290 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.588 local terms energy: -135.741230 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -47.377 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: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -541.537159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.537159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.254216 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.397 local terms energy: -140.248092 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -610.161165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.161165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.286861 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.280 local terms energy: -167.194645 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -606.250447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.250447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597844 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.075 local terms energy: -168.044997 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -598.244014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.244014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434949 (E_RNA) where: Base-Base interactions energy: -440.048 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.173 local terms energy: -158.213767 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.019 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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -592.334576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544603 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.283 local terms energy: -161.552302 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -574.438384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.438384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.629963 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.002 local terms energy: -151.835124 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -48.930 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: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -578.928385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.928385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.342431 (E_RNA) where: Base-Base interactions energy: -427.215 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.002 local terms energy: -152.125200 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -549.364983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.364983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.927767 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.038 local terms energy: -130.871443 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -564.137215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.137215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.383340 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.014 local terms energy: -153.591784 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -551.606236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.606236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107153 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.013 local terms energy: -146.035422 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.419 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -546.364964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.364964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015017 (E_RNA) where: Base-Base interactions energy: -403.580 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.004 local terms energy: -143.430904 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -608.229213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.229213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.527179 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.001 local terms energy: -169.652479 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -608.018692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.018692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.143740 (E_RNA) where: Base-Base interactions energy: -441.946 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.000 local terms energy: -166.197995 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -592.055031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.495758 (E_RNA) where: Base-Base interactions energy: -439.912 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.002 local terms energy: -152.582023 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -590.312472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.312472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.954854 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.617 local terms energy: -164.132655 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.809 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: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -578.891746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347615 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.075 local terms energy: -143.241430 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -574.522334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.522334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129575 (E_RNA) where: Base-Base interactions energy: -423.811 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.042 local terms energy: -151.276668 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -568.525937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.525937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.883648 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.000 local terms energy: -148.488788 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -560.920047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.455045 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.005 local terms energy: -145.706085 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -45.915 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: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -552.791715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.791715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.971146 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.004 local terms energy: -146.036216 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -48.500 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: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -556.846539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.846539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.132036 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.005 local terms energy: -143.169188 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -47.014 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: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -608.538982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.943008 (E_RNA) where: Base-Base interactions energy: -449.499 where: short stacking energy: -175.705 Base-Backbone interact. energy: -0.001 local terms energy: -159.443121 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -609.272831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.272831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.644518 (E_RNA) where: Base-Base interactions energy: -440.527 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.003 local terms energy: -169.114581 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.059 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -592.908617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133866 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.001 local terms energy: -165.832837 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -592.452589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.452589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473936 (E_RNA) where: Base-Base interactions energy: -430.819 where: short stacking energy: -163.356 Base-Backbone interact. energy: 0.339 local terms energy: -161.994321 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -584.791033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.791033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916096 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.004 local terms energy: -147.270126 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -574.949447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.949447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.234029 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.002 local terms energy: -149.603985 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -562.899176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.899176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.370516 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.005 local terms energy: -134.231747 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -565.415103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.415103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.062269 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.045 local terms energy: -157.262160 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -51.061 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: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -545.720267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.720267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.328047 (E_RNA) where: Base-Base interactions energy: -415.096 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.002 local terms energy: -131.230205 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -541.497210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.497210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.224441 (E_RNA) where: Base-Base interactions energy: -405.892 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.004 local terms energy: -136.328894 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -11.407 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -617.595483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.595483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.685478 (E_RNA) where: Base-Base interactions energy: -451.798 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.000 local terms energy: -165.886925 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -50.610 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: 478 Temperature: 0.950000 Total energy: -606.182021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.182021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.247790 (E_RNA) where: Base-Base interactions energy: -436.508 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.009 local terms energy: -169.729987 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -51.127 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: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -592.429621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.532430 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.001 local terms energy: -159.121062 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -591.511167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.511167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.938683 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.001 local terms energy: -156.036123 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.817 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: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -584.942184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.180114 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.006 local terms energy: -144.139714 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.238 (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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -571.913085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.913085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.002809 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.007 local terms energy: -145.016253 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -51.035 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -554.953446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.953446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.699945 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.002 local terms energy: -141.481809 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -567.919863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450165 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.043 local terms energy: -140.092800 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -49.160 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: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -560.273243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444422 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.158 local terms energy: -134.311023 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -46.856 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -547.099580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.099580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.591850 (E_RNA) where: Base-Base interactions energy: -414.507 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.001 local terms energy: -133.083144 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -45.437 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: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -612.462990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.462990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.469391 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.018 local terms energy: -170.254077 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -601.779630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.206116 (E_RNA) where: Base-Base interactions energy: -433.725 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.001 local terms energy: -168.480910 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -590.458671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.458671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.670352 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -162.338 Base-Backbone interact. energy: 0.927 local terms energy: -164.188183 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -581.349028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.500411 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.005 local terms energy: -150.332883 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -578.059767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.059767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471692 (E_RNA) where: Base-Base interactions energy: -430.757 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.006 local terms energy: -149.037625 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -578.807974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.807974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.515188 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.001 local terms energy: -155.178511 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -571.159883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.159883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.245851 (E_RNA) where: Base-Base interactions energy: -429.568 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.002 local terms energy: -141.675017 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -49.128 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -559.371490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.371490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.645341 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.008 local terms energy: -132.990682 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.512 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -571.280228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.280228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.497708 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.001 local terms energy: -144.867344 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.352 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -547.821436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.821436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.966445 (E_RNA) where: Base-Base interactions energy: -410.101 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.001 local terms energy: -137.864936 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -47.419 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: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -610.323349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.323349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.600970 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.001 local terms energy: -162.882439 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -600.943087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.943087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083252 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.031 local terms energy: -164.360746 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -594.782415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.782415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923342 (E_RNA) where: Base-Base interactions energy: -451.525 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.003 local terms energy: -143.395506 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -577.923978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.923978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108826 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.008 local terms energy: -156.065861 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -580.270918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.585320 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.010 local terms energy: -157.876325 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -566.607422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.981176 (E_RNA) where: Base-Base interactions energy: -415.729 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.001 local terms energy: -151.458775 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -572.175517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.175517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.789569 (E_RNA) where: Base-Base interactions energy: -417.600 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.576 local terms energy: -154.613166 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -573.870863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.870863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071187 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.002 local terms energy: -153.359987 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -51.441 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: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -548.664050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.664050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777251 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.001 local terms energy: -144.618730 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.343 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -547.017589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.017589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.771153 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.009 local terms energy: -138.714012 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -614.165415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.165415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.222767 (E_RNA) where: Base-Base interactions energy: -445.896 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.413 local terms energy: -168.269775 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -603.182380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.182380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.472099 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.005 local terms energy: -164.051197 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -49.863 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: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -599.089198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.089198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.378237 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.001 local terms energy: -157.022846 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -586.499714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835222 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.165 local terms energy: -156.541780 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -579.660579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838556 (E_RNA) where: Base-Base interactions energy: -421.601 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.000 local terms energy: -158.237449 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -561.479997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.479997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.679050 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.126 local terms energy: -148.709557 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -561.608179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.608179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.818335 (E_RNA) where: Base-Base interactions energy: -422.322 where: short stacking energy: -160.625 Base-Backbone interact. energy: 0.536 local terms energy: -140.031442 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.747 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: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -568.537276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.537276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.008745 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.009 local terms energy: -143.623577 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -553.671089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.671089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.005640 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.002 local terms energy: -142.426181 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -557.502188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.502188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.526754 (E_RNA) where: Base-Base interactions energy: -406.952 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.131 local terms energy: -151.492910 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -611.130812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.130812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.503599 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.245 local terms energy: -173.616028 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.201 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: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -598.687837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.687837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.852008 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.003 local terms energy: -167.046147 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -49.441 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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -592.797654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.310493 (E_RNA) where: Base-Base interactions energy: -440.158 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.016 local terms energy: -153.136836 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -52.026 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: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -586.972882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.972882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.486113 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -168.994 Base-Backbone interact. energy: 0.068 local terms energy: -148.130787 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -573.981148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.981148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.128179 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.021 local terms energy: -146.201867 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -589.453948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623451 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.045 local terms energy: -157.616606 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.016 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: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -557.263780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.263780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551781 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.132 local terms energy: -140.057066 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -562.665064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.665064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241503 (E_RNA) where: Base-Base interactions energy: -419.927 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.004 local terms energy: -143.310098 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.241 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: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -556.410643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.410643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.596489 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.002 local terms energy: -140.616354 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -553.891393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.891393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.238388 (E_RNA) where: Base-Base interactions energy: -406.845 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.173 local terms energy: -147.220355 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -614.198888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.198888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.507530 (E_RNA) where: Base-Base interactions energy: -443.315 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.179 local terms energy: -171.013859 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -51.716 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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -595.662222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910857 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.002 local terms energy: -162.385151 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.411 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: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -597.407386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.728918 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.005 local terms energy: -160.336382 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -596.661770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019827 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.002 local terms energy: -161.952564 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -572.357167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.357167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700702 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -164.123 Base-Backbone interact. energy: 0.045 local terms energy: -140.397818 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -566.281411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.872065 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.062 local terms energy: -151.591108 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -569.989237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.989237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.439779 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.002 local terms energy: -149.170526 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -561.942632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.942632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.690369 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.575 local terms energy: -152.056436 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -48.754 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: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -566.173139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.173139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.431892 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.020 local terms energy: -142.641685 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -547.846991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.846991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782623 (E_RNA) where: Base-Base interactions energy: -410.175 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.002 local terms energy: -139.781628 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -606.520664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.520664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.663540 (E_RNA) where: Base-Base interactions energy: -449.966 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.041 local terms energy: -156.656255 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -603.004403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.004403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068253 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.000 local terms energy: -166.020777 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -587.341773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.341773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.873156 (E_RNA) where: Base-Base interactions energy: -431.991 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.027 local terms energy: -155.855255 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -45.670 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -582.693895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.693895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095769 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.239 local terms energy: -155.073138 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -50.377 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: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -576.369151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.369151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693368 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.008 local terms energy: -153.244353 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -577.246997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.246997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502948 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.011 local terms energy: -160.940363 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.330 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: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -568.492740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.492740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646262 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.001 local terms energy: -140.784842 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -558.483802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.483802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.027795 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.577 local terms energy: -147.613618 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -546.684904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.684904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.095434 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.000 local terms energy: -142.283911 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -46.631 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: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -551.087377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.087377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899000 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.155 local terms energy: -140.089751 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -50.042 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -611.847886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.847886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.040239 (E_RNA) where: Base-Base interactions energy: -442.499 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.001 local terms energy: -169.540650 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.803 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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -611.983531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.983531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180376 (E_RNA) where: Base-Base interactions energy: -448.616 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.003 local terms energy: -163.560621 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -51.087 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: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -593.483186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.483186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.958881 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.004 local terms energy: -155.897050 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.425 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: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -594.508484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.853397 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.002 local terms energy: -157.819352 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -575.930158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212118 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.261 local terms energy: -152.484059 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -578.258615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285859 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.009 local terms energy: -148.971671 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.651 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: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -564.816667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.083607 (E_RNA) where: Base-Base interactions energy: -412.935 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.005 local terms energy: -152.143806 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -50.972 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -556.797105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.891316 (E_RNA) where: Base-Base interactions energy: -421.624 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.001 local terms energy: -135.266167 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -47.746 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: 9, replica: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -551.085158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.085158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.426041 (E_RNA) where: Base-Base interactions energy: -408.512 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.002 local terms energy: -144.595272 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -563.659076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.659076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.979932 (E_RNA) where: Base-Base interactions energy: -422.816 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.001 local terms energy: -141.162586 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -49.274 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: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -606.580232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.840106 (E_RNA) where: Base-Base interactions energy: -442.811 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.010 local terms energy: -164.019323 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -51.163 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: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -605.945193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.945193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.173687 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -166.699 Base-Backbone interact. energy: -0.004 local terms energy: -167.283253 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -595.462697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.567337 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.423 local terms energy: -150.471453 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -587.411159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.411159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741504 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.001 local terms energy: -161.110258 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -587.809877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.809877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939969 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.289 local terms energy: -151.389209 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -578.808590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.808590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.078048 (E_RNA) where: Base-Base interactions energy: -431.107 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.582 local terms energy: -147.389783 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -562.105523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.105523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.653284 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.003 local terms energy: -146.401164 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -48.039 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: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -547.007042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.007042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.189816 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.075 local terms energy: -141.034179 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -563.822268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.822268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144665 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.021 local terms energy: -146.665881 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -547.217836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.533142 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.002 local terms energy: -141.352885 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -49.328 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: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -597.477629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.477629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.559942 (E_RNA) where: Base-Base interactions energy: -434.637 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.003 local terms energy: -162.920339 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.387 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: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -602.361835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.361835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.634614 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.007 local terms energy: -163.676457 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.273 (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: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -598.960598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117251 (E_RNA) where: Base-Base interactions energy: -438.411 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.001 local terms energy: -160.705121 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -588.845030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.272083 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.001 local terms energy: -156.254298 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -577.265306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.265306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.356455 (E_RNA) where: Base-Base interactions energy: -428.960 where: short stacking energy: -163.078 Base-Backbone interact. energy: 0.316 local terms energy: -148.873937 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -566.661904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.661904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.258384 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.002 local terms energy: -145.395949 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -568.592277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.180985 (E_RNA) where: Base-Base interactions energy: -417.879 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.004 local terms energy: -151.297174 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -48.485 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -565.877517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.877517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.305679 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.002 local terms energy: -152.985758 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.812 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: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -531.370403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.902198 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -150.145 Base-Backbone interact. energy: -0.060 local terms energy: -132.991039 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -564.165323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301098 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.006 local terms energy: -136.808937 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -48.633 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: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -606.993650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.993650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.335318 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.002 local terms energy: -168.026442 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -594.834574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112957 (E_RNA) where: Base-Base interactions energy: -441.628 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.002 local terms energy: -153.483114 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -608.599210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.599210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.133211 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.124 local terms energy: -172.130623 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -593.426960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.817505 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.413 local terms energy: -166.759528 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.030 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: 488 Temperature: 1.100000 Total energy: -575.905425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.905425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116038 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.004 local terms energy: -148.698320 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -572.795501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.795501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166889 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.005 local terms energy: -157.869966 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -48.265 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: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -575.501736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.501736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.768337 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.006 local terms energy: -161.462182 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -50.858 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: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -559.220711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885457 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.001 local terms energy: -147.713138 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.305 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: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -568.489000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.818465 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.008 local terms energy: -153.107577 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -51.508 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: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -532.405457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.405457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.713904 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -153.172 Base-Backbone interact. energy: 0.203 local terms energy: -127.130777 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -47.820 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: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -612.612323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.612323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.670230 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.041 local terms energy: -171.104561 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -597.777634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.777634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074515 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.001 local terms energy: -159.790788 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -601.806703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.806703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073644 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.584 local terms energy: -161.856967 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -48.821 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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -586.843555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.141090 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.281 local terms energy: -146.764887 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -594.788629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.788629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951916 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.055 local terms energy: -162.975879 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -579.759685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.759685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.287230 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.001 local terms energy: -159.190297 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -574.691591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.691591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.166910 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.006 local terms energy: -152.011970 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -579.074047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.442762 (E_RNA) where: Base-Base interactions energy: -432.467 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.001 local terms energy: -146.974854 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.093 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: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -556.030933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.030933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641666 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.001 local terms energy: -148.656978 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -47.788 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: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -526.657572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.657572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.228499 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.482 local terms energy: -126.436010 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -46.156 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: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -613.668931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.668931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.760503 (E_RNA) where: Base-Base interactions energy: -444.979 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.000 local terms energy: -169.444238 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -605.588159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.588159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849660 (E_RNA) where: Base-Base interactions energy: -445.215 where: short stacking energy: -176.148 Base-Backbone interact. energy: -0.000 local terms energy: -160.634208 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -597.394110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450233 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.002 local terms energy: -160.835720 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -47.680 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: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -598.520290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.520290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.820610 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.003 local terms energy: -162.536761 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -582.262018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.411580 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.004 local terms energy: -147.679509 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -48.966 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: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -583.139965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.139965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528063 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.009 local terms energy: -160.734763 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -571.923813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.923813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230910 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.168 local terms energy: -151.345995 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -560.016910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.016910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.283516 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.012 local terms energy: -141.749658 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -558.286896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.286896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.644438 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.004 local terms energy: -142.338916 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -537.204556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.204556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.198094 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.017 local terms energy: -138.438579 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -46.899 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: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -612.117007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.117007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.435882 (E_RNA) where: Base-Base interactions energy: -444.578 where: short stacking energy: -175.074 Base-Backbone interact. energy: -0.122 local terms energy: -168.156002 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -613.457143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.457143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.601403 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -175.312 Base-Backbone interact. energy: -0.001 local terms energy: -166.707090 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.909 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -592.292598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.292598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760059 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.001 local terms energy: -162.241703 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -592.740851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215078 (E_RNA) where: Base-Base interactions energy: -432.053 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.124 local terms energy: -161.038275 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -586.101881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.101881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.413109 (E_RNA) where: Base-Base interactions energy: -437.991 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.006 local terms energy: -148.415574 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.185 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: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -570.334279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.334279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.036890 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.001 local terms energy: -152.642151 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -569.775521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.775521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.958989 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.001 local terms energy: -146.103049 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -49.518 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: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -569.360077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862126 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.042 local terms energy: -154.525638 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -562.654988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.654988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.115779 (E_RNA) where: Base-Base interactions energy: -411.614 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.026 local terms energy: -151.796246 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -529.011041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.011041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.116739 (E_RNA) where: Base-Base interactions energy: -385.619 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.486 local terms energy: -144.012115 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -625.507429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.507429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.655805 (E_RNA) where: Base-Base interactions energy: -455.986 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.000 local terms energy: -169.669866 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -49.130 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: 492 Temperature: 0.950000 Total energy: -603.271928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.271928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.282471 (E_RNA) where: Base-Base interactions energy: -439.002 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.004 local terms energy: -164.276489 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.526 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: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -593.745198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.745198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.896420 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.002 local terms energy: -158.430985 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -581.852481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.852481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.235663 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.241 local terms energy: -152.181311 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -48.845 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: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -596.003307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.240946 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.001 local terms energy: -161.519097 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.503 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: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -577.943352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.943352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.118737 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.025 local terms energy: -149.374958 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.337 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: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -579.785057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.889717 (E_RNA) where: Base-Base interactions energy: -433.644 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.001 local terms energy: -146.244341 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -48.380 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: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -574.237180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.237180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315838 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.003 local terms energy: -146.966898 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -49.242 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: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -559.809871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.809871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.709273 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.002 local terms energy: -133.248746 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -530.267129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.999993 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.006 local terms energy: -134.950351 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -608.149125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.149125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.460220 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.002 local terms energy: -163.050527 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -51.938 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: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -599.884340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.884340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.354047 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.001 local terms energy: -161.263830 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -49.893 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: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -591.515168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.163831 (E_RNA) where: Base-Base interactions energy: -431.377 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.000 local terms energy: -160.796605 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -599.644099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.644099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983045 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.000 local terms energy: -161.954137 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.879 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: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -580.748273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173026 (E_RNA) where: Base-Base interactions energy: -426.501 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.000 local terms energy: -154.671238 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -582.080521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.080521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627188 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.009 local terms energy: -159.172624 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -562.717911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.717911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.897128 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.572 local terms energy: -149.972986 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -47.147 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: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -572.129710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.707597 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.006 local terms energy: -154.668631 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.809 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: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -548.105224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.105224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.619973 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.417 local terms energy: -143.066881 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -46.779 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -528.492820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.492820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.723943 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.158 local terms energy: -125.649545 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -48.581 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: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -617.692893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.692893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.842905 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.078 local terms energy: -170.900640 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -595.112579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.112579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.690102 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.002 local terms energy: -157.245834 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -588.482528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688105 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.001 local terms energy: -149.206291 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -597.620499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719997 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.000 local terms energy: -162.220880 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -583.048064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.394883 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.000 local terms energy: -155.136996 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -575.762689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.762689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206050 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.008 local terms energy: -150.618990 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -576.458702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.458702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589756 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.011 local terms energy: -158.020680 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -564.905307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013512 (E_RNA) where: Base-Base interactions energy: -413.444 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.002 local terms energy: -151.567803 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -48.631 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: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -529.757248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.757248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.059223 (E_RNA) where: Base-Base interactions energy: -391.762 where: short stacking energy: -143.991 Base-Backbone interact. energy: -0.004 local terms energy: -138.293194 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -46.883 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -537.390623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.390623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015928 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.002 local terms energy: -137.922739 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -613.345651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.345651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.580855 (E_RNA) where: Base-Base interactions energy: -452.116 where: short stacking energy: -176.835 Base-Backbone interact. energy: -0.003 local terms energy: -161.932819 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -599.188519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.188519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437500 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.002 local terms energy: -159.622759 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -600.549626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.549626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.854785 (E_RNA) where: Base-Base interactions energy: -432.330 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.008 local terms energy: -168.517146 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -582.628836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.009658 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.123 local terms energy: -145.095659 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -589.447910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.504936 (E_RNA) where: Base-Base interactions energy: -440.604 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.001 local terms energy: -148.899920 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -50.160 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: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -587.758003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.758003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994455 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.010 local terms energy: -156.769480 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -561.638324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.638324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.015959 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.001 local terms energy: -154.395053 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -48.836 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: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -551.946716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.471741 (E_RNA) where: Base-Base interactions energy: -410.667 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.002 local terms energy: -141.802430 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -552.151101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.151101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.792146 (E_RNA) where: Base-Base interactions energy: -398.139 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.001 local terms energy: -154.686226 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -540.072905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.072905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.430434 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.025 local terms energy: -138.045065 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -47.795 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: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -606.058054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.058054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.184245 (E_RNA) where: Base-Base interactions energy: -449.099 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.003 local terms energy: -157.082500 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -609.674017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.674017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836965 (E_RNA) where: Base-Base interactions energy: -449.974 where: short stacking energy: -173.805 Base-Backbone interact. energy: -0.001 local terms energy: -160.161972 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -593.695691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.695691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.872046 (E_RNA) where: Base-Base interactions energy: -440.938 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.000 local terms energy: -152.933939 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.136 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: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -592.055252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.353135 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.001 local terms energy: -152.274799 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -592.593940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.593940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895408 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -158.854 Base-Backbone interact. energy: 0.408 local terms energy: -164.538704 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -568.551780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805598 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.001 local terms energy: -151.267919 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -47.317 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: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -571.193062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.530594 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.179 local terms energy: -155.633846 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -50.814 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: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -563.783212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.783212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.253194 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.001 local terms energy: -141.830396 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.432 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: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -542.305784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.305784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.162646 (E_RNA) where: Base-Base interactions energy: -407.185 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.123 local terms energy: -135.854766 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -551.196615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.196615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.632890 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.004 local terms energy: -141.645870 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -47.009 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: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -610.206989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.206989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.510757 (E_RNA) where: Base-Base interactions energy: -442.004 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.001 local terms energy: -168.505395 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -612.884442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.884442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.102095 (E_RNA) where: Base-Base interactions energy: -449.026 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.001 local terms energy: -164.075589 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -594.281946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.281946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.398266 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.002 local terms energy: -161.010519 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -589.035511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.035511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.209584 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -167.189 Base-Backbone interact. energy: 0.065 local terms energy: -162.945326 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -50.179 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: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -586.208425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.208425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609307 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.002 local terms energy: -147.387169 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -582.720694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.899987 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.587 local terms energy: -150.221581 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -565.897702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.897702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.181167 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.067 local terms energy: -146.427120 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -51.023 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: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -564.726846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273551 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.001 local terms energy: -142.086808 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -548.578017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.578017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.079530 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.010 local terms energy: -143.313482 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -48.736 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -544.200541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.200541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009140 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.002 local terms energy: -132.927658 where: bonds (distance) C4'-P energy: -5.345 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -46.556 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: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -600.308994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.308994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.815577 (E_RNA) where: Base-Base interactions energy: -440.229 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.017 local terms energy: -160.569503 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -598.717574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.121039 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.000 local terms energy: -161.662039 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -590.338762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.338762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797960 (E_RNA) where: Base-Base interactions energy: -438.222 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.001 local terms energy: -152.574619 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -591.127212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378329 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.290 local terms energy: -154.430435 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -48.893 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: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -581.797131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.797131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.978473 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.000 local terms energy: -157.052082 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -583.524270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.694026 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.013 local terms energy: -152.446969 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.841 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: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -575.690947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.690947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.002146 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.002 local terms energy: -157.474143 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -566.013866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.013866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.240925 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.003 local terms energy: -143.649260 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.468 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: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -536.220579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.220579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.673601 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.555 local terms energy: -131.962431 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -46.425 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: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -557.893227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.893227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.409756 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.004 local terms energy: -142.960464 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -46.235 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: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -611.486832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.486832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.737188 (E_RNA) where: Base-Base interactions energy: -443.019 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.001 local terms energy: -168.716817 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -602.268744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486897 (E_RNA) where: Base-Base interactions energy: -442.278 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.004 local terms energy: -160.204856 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.319 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: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -594.614022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.733700 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.001 local terms energy: -163.855128 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.432 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -585.116937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.116937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358783 (E_RNA) where: Base-Base interactions energy: -435.272 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.002 local terms energy: -150.182293 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -579.605204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.755514 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.007 local terms energy: -151.575359 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.738 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: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -574.420368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550584 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.577 local terms energy: -145.643312 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -576.687287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.687287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.261025 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.124 local terms energy: -157.072663 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -51.353 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: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -540.430620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.430620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.762211 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.003 local terms energy: -128.078624 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -554.018665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.018665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.302641 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.122 local terms energy: -152.899489 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -47.047 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: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -557.608948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.111042 (E_RNA) where: Base-Base interactions energy: -420.999 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.293 local terms energy: -136.819374 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -47.508 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: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -607.304841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.304841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.568410 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -171.115 Base-Backbone interact. energy: -0.001 local terms energy: -165.439249 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -598.744664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.744664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.954356 (E_RNA) where: Base-Base interactions energy: -441.870 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.003 local terms energy: -157.081593 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -50.622 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: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -588.879512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069882 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.156 local terms energy: -150.383502 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -582.048702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.048702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439738 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.012 local terms energy: -158.749730 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.458 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: 500 Temperature: 1.100000 Total energy: -581.084627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.084627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408199 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.002 local terms energy: -151.454360 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.683 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: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -577.702257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.326960 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.001 local terms energy: -155.660607 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -562.143130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.143130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.420710 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.001 local terms energy: -145.839240 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -47.327 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: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -577.884999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.884999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903325 (E_RNA) where: Base-Base interactions energy: -417.912 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.008 local terms energy: -160.982747 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -554.192251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.192251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787323 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.043 local terms energy: -145.302519 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -46.436 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: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -550.862659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.862659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.591090 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.233 local terms energy: -138.458747 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -48.740 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: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -612.974684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.974684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.241213 (E_RNA) where: Base-Base interactions energy: -453.445 where: short stacking energy: -175.279 Base-Backbone interact. energy: -0.001 local terms energy: -159.795882 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.110 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: 501 Temperature: 0.950000 Total energy: -602.775849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.775849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.911403 (E_RNA) where: Base-Base interactions energy: -436.879 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.001 local terms energy: -166.031494 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.653 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: 501 Temperature: 1.000000 Total energy: -591.378855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.378855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528453 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.001 local terms energy: -154.525520 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -587.182988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.182988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.635193 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.001 local terms energy: -160.929405 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -590.075650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.075650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299897 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.007 local terms energy: -161.432664 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -576.414835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.414835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.090400 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.002 local terms energy: -141.694223 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -49.950 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: 501 Temperature: 1.200000 Total energy: -555.141899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.141899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548643 (E_RNA) where: Base-Base interactions energy: -409.423 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.178 local terms energy: -145.947875 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -47.394 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: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -542.761099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.924022 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.001 local terms energy: -133.134836 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -45.359 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: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -570.003420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419017 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.002 local terms energy: -147.087720 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -557.921945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.921945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.464943 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.047 local terms energy: -132.639341 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -48.195 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13660312 moves confirmed later: 13847177 all moves confirmed: 27507489 percent of confirmed moves: 3.438436 current total energy: -562.675427 recalc. total energy: -562.675427 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14665420 moves confirmed later: 14879676 all moves confirmed: 29545096 percent of confirmed moves: 3.693137 current total energy: -537.884166 recalc. total energy: -537.884166 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13991520 moves confirmed later: 14183511 all moves confirmed: 28175031 percent of confirmed moves: 3.521879 current total energy: -549.343489 recalc. total energy: -549.343489 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13662254 moves confirmed later: 13850657 all moves confirmed: 27512911 percent of confirmed moves: 3.439114 current total energy: -554.632416 recalc. total energy: -554.632416 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14045074 moves confirmed later: 14250254 all moves confirmed: 28295328 percent of confirmed moves: 3.536916 current total energy: -539.608674 recalc. total energy: -539.608674 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13741956 moves confirmed later: 13935188 all moves confirmed: 27677144 percent of confirmed moves: 3.459643 current total energy: -514.523036 recalc. total energy: -514.523036 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14912537 moves confirmed later: 15131372 all moves confirmed: 30043909 percent of confirmed moves: 3.755489 current total energy: -493.226039 recalc. total energy: -493.226039 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14267133 moves confirmed later: 14467013 all moves confirmed: 28734146 percent of confirmed moves: 3.591768 current total energy: -526.105111 recalc. total energy: -526.105111 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13831481 moves confirmed later: 14024440 all moves confirmed: 27855921 percent of confirmed moves: 3.481990 current total energy: -490.727557 recalc. total energy: -490.727557 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14841395 moves confirmed later: 15051922 all moves confirmed: 29893317 percent of confirmed moves: 3.736665 current total energy: -510.667368 recalc. total energy: -510.667368 out arg RESULTS//1/H54-540f86c8_01 Time of doing 8000000 iterations: 5866.358 seconds