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/H68-08d3d5de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H68-08d3d5de/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/H68-08d3d5de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H68-08d3d5de/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/H68-08d3d5de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H68-08d3d5de/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/H68-08d3d5de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H68-08d3d5de/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/H68-08d3d5de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H68-08d3d5de/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/H68-08d3d5de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H68-08d3d5de/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/H68-08d3d5de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H68-08d3d5de/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/H68-08d3d5de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H68-08d3d5de/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/H68-08d3d5de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H68-08d3d5de/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/H68-08d3d5de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H68-08d3d5de/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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -252.310202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.310202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.947273 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -71.232 Base-Backbone interact. energy: -1.761 local terms energy: -97.528309 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 18.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -369.844274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317345 (E_RNA) where: Base-Base interactions energy: -284.299 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.205 local terms energy: -91.993535 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -406.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.729008 (E_RNA) where: Base-Base interactions energy: -291.081 where: short stacking energy: -107.828 Base-Backbone interact. energy: -1.205 local terms energy: -124.820859 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -338.469728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.469728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.236450 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.188 local terms energy: -111.039819 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 9.767 (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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -381.736553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.736553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.965783 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -107.959 Base-Backbone interact. energy: -0.366 local terms energy: -116.658807 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 12.229 (S_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: 4 Temperature: 1.250000 Total energy: -408.685089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.685089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.929910 (E_RNA) where: Base-Base interactions energy: -311.855 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.199 local terms energy: -105.108528 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -31.690 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -425.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.020799 (E_RNA) where: Base-Base interactions energy: -312.601 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.649 local terms energy: -121.701564 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -415.225064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.225064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.498917 (E_RNA) where: Base-Base interactions energy: -317.575 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.692 local terms energy: -107.231530 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -364.814140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.814140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.943040 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -103.404 Base-Backbone interact. energy: 0.891 local terms energy: -110.260616 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -415.450504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.450504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.753907 (E_RNA) where: Base-Base interactions energy: -302.574 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.294 local terms energy: -125.982005 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 13.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.625876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484808 (E_RNA) where: Base-Base interactions energy: -276.188 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.509 local terms energy: -116.738244 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -481.152944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.670427 (E_RNA) where: Base-Base interactions energy: -349.193 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.998 local terms energy: -137.710039 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -429.842210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.842210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.463360 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -104.228 Base-Backbone interact. energy: -1.735 local terms energy: -129.282182 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -432.111767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.111767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.437674 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -117.490 Base-Backbone interact. energy: 1.317 local terms energy: -130.488070 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 9.326 (S_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: 6 Temperature: 1.250000 Total energy: -382.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.629832 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -106.912 Base-Backbone interact. energy: 0.989 local terms energy: -125.076070 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 13.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -405.171327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.171327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.770161 (E_RNA) where: Base-Base interactions energy: -301.381 where: short stacking energy: -114.685 Base-Backbone interact. energy: 0.200 local terms energy: -119.056149 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 12.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -480.706835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120063 (E_RNA) where: Base-Base interactions energy: -357.087 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.229 local terms energy: -131.803728 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -470.148119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.148119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.513071 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.336 local terms energy: -118.839961 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -449.313330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.313330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.037951 (E_RNA) where: Base-Base interactions energy: -341.809 where: short stacking energy: -131.793 Base-Backbone interact. energy: 0.562 local terms energy: -124.791539 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 16.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -483.641329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.641329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398853 (E_RNA) where: Base-Base interactions energy: -360.381 where: short stacking energy: -138.525 Base-Backbone interact. energy: 0.578 local terms energy: -131.522228 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -443.614414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.614414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.949716 (E_RNA) where: Base-Base interactions energy: -334.970 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.894 local terms energy: -116.944417 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -420.118464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.118464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.430474 (E_RNA) where: Base-Base interactions energy: -306.839 where: short stacking energy: -112.832 Base-Backbone interact. energy: 0.233 local terms energy: -124.824160 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -492.152659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.279855 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.271 local terms energy: -141.632351 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -468.202321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.244868 (E_RNA) where: Base-Base interactions energy: -357.260 where: short stacking energy: -137.377 Base-Backbone interact. energy: 0.947 local terms energy: -126.931656 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 15.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -474.255563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.027092 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -133.061 Base-Backbone interact. energy: 0.079 local terms energy: -134.685482 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -476.911884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.911884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.688842 (E_RNA) where: Base-Base interactions energy: -355.147 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.501 local terms energy: -125.040896 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -477.361474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.024384 (E_RNA) where: Base-Base interactions energy: -358.075 where: short stacking energy: -143.088 Base-Backbone interact. energy: 0.586 local terms energy: -126.535284 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -426.247978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.247978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.242866 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -127.679 Base-Backbone interact. energy: -0.853 local terms energy: -115.217293 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 10.995 (S_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: 8 Temperature: 1.350000 Total energy: -389.312328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.312328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.723128 (E_RNA) where: Base-Base interactions energy: -292.524 where: short stacking energy: -101.107 Base-Backbone interact. energy: 0.908 local terms energy: -111.107084 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -504.239831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482397 (E_RNA) where: Base-Base interactions energy: -364.920 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.419 local terms energy: -143.143270 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -498.396479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.396479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.438709 (E_RNA) where: Base-Base interactions energy: -377.493 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.073 local terms energy: -122.872578 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -449.303872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.303872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.903304 (E_RNA) where: Base-Base interactions energy: -328.982 where: short stacking energy: -130.882 Base-Backbone interact. energy: -1.018 local terms energy: -127.903541 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 8.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -484.830345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.830345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.264912 (E_RNA) where: Base-Base interactions energy: -355.489 where: short stacking energy: -133.414 Base-Backbone interact. energy: -0.306 local terms energy: -138.877969 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (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: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -487.589423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.589423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.183864 (E_RNA) where: Base-Base interactions energy: -364.479 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.458 local terms energy: -137.069099 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 11.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -469.424953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.424953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.022926 (E_RNA) where: Base-Base interactions energy: -341.241 where: short stacking energy: -138.861 Base-Backbone interact. energy: 0.994 local terms energy: -138.775988 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -433.174053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.174053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.987287 (E_RNA) where: Base-Base interactions energy: -331.996 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.751 local terms energy: -116.240387 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 15.813 (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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -384.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.400079 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.830 local terms energy: -125.068523 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 12.714 (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: 10 Temperature: 0.900000 Total energy: -523.717892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.717892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.188806 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.270 local terms energy: -128.867522 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -492.380132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.380132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.222826 (E_RNA) where: Base-Base interactions energy: -365.263 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.490 local terms energy: -132.719956 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -493.885288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.941757 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.303 local terms energy: -136.258341 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -457.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.101405 (E_RNA) where: Base-Base interactions energy: -337.816 where: short stacking energy: -127.513 Base-Backbone interact. energy: 4.898 local terms energy: -135.183295 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 10.985 (S_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: 10 Temperature: 1.100000 Total energy: -486.736465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.736465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.333378 (E_RNA) where: Base-Base interactions energy: -360.238 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.169 local terms energy: -131.695004 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -465.510488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.510488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.591446 (E_RNA) where: Base-Base interactions energy: -328.109 where: short stacking energy: -122.588 Base-Backbone interact. energy: -0.023 local terms energy: -144.459748 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -406.772116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.772116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.197426 (E_RNA) where: Base-Base interactions energy: -294.529 where: short stacking energy: -107.740 Base-Backbone interact. energy: -1.347 local terms energy: -117.321711 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 6.425 (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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -384.601501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.577039 (E_RNA) where: Base-Base interactions energy: -271.042 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.206 local terms energy: -124.328196 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -540.831534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.952459 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.240 local terms energy: -135.523525 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -33.246 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: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -505.971968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.971968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.122503 (E_RNA) where: Base-Base interactions energy: -370.790 where: short stacking energy: -142.781 Base-Backbone interact. energy: 0.265 local terms energy: -142.596796 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 7.151 (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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -490.545965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.545965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292725 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -138.047 Base-Backbone interact. energy: -0.172 local terms energy: -125.513885 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -505.623255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.623255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.353594 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.667 local terms energy: -145.888949 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -439.734987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.734987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.820416 (E_RNA) where: Base-Base interactions energy: -319.335 where: short stacking energy: -129.733 Base-Backbone interact. energy: 0.694 local terms energy: -131.179262 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 10.085 (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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -463.846709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.846709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.234970 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -124.467 Base-Backbone interact. energy: 0.085 local terms energy: -127.824998 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 8.388 (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: 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -408.617469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.617469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.724951 (E_RNA) where: Base-Base interactions energy: -294.588 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.724 local terms energy: -128.413089 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 15.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -380.741020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.741020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.489498 (E_RNA) where: Base-Base interactions energy: -284.786 where: short stacking energy: -103.356 Base-Backbone interact. energy: -0.253 local terms energy: -108.450184 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -536.299408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.299408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567305 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.232 local terms energy: -128.063888 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -502.802869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.802869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.298576 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.050 local terms energy: -138.571495 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 3.496 (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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -528.577580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.577580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.599661 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -140.456 Base-Backbone interact. energy: 0.993 local terms energy: -148.586955 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -477.338018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.338018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.589068 (E_RNA) where: Base-Base interactions energy: -364.122 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.230 local terms energy: -120.188024 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -473.255999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.255999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.552527 (E_RNA) where: Base-Base interactions energy: -348.994 where: short stacking energy: -139.736 Base-Backbone interact. energy: 6.886 local terms energy: -139.444999 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -420.721452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.721452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.158284 (E_RNA) where: Base-Base interactions energy: -310.006 where: short stacking energy: -122.275 Base-Backbone interact. energy: -0.482 local terms energy: -122.670410 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 12.437 (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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -447.050922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.050922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.296628 (E_RNA) where: Base-Base interactions energy: -343.325 where: short stacking energy: -134.293 Base-Backbone interact. energy: -0.694 local terms energy: -114.277440 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 11.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 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: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -397.536103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.536103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.333686 (E_RNA) where: Base-Base interactions energy: -294.480 where: short stacking energy: -106.648 Base-Backbone interact. energy: 1.504 local terms energy: -117.357958 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 12.798 (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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -429.857490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.857490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.638202 (E_RNA) where: Base-Base interactions energy: -325.246 where: short stacking energy: -124.881 Base-Backbone interact. energy: 1.415 local terms energy: -113.806557 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 7.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -539.579443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.757160 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.047 local terms energy: -132.958740 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -525.430288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.430288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657654 (E_RNA) where: Base-Base interactions energy: -380.477 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.537 local terms energy: -147.643220 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 3.227 (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: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -515.833273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.833273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.665470 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.969 local terms energy: -137.677005 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -480.805235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.395918 (E_RNA) where: Base-Base interactions energy: -350.829 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.660 local terms energy: -136.906873 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 7.591 (S_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: 13 Temperature: 1.100000 Total energy: -476.814164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.814164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575458 (E_RNA) where: Base-Base interactions energy: -359.151 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.325 local terms energy: -126.205995 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -446.698715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.698715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.914276 (E_RNA) where: Base-Base interactions energy: -328.689 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.942 local terms energy: -127.283164 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -424.671187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.671187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.944366 (E_RNA) where: Base-Base interactions energy: -328.298 where: short stacking energy: -128.784 Base-Backbone interact. energy: 0.839 local terms energy: -110.485890 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 13.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -390.081883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.081883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.434805 (E_RNA) where: Base-Base interactions energy: -287.028 where: short stacking energy: -111.201 Base-Backbone interact. energy: 1.770 local terms energy: -111.177033 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 6.353 (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: 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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -430.698948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.698948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.038551 (E_RNA) where: Base-Base interactions energy: -319.313 where: short stacking energy: -124.155 Base-Backbone interact. energy: -0.088 local terms energy: -122.637422 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 11.340 (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: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -525.853926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.853926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.922216 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -145.297 Base-Backbone interact. energy: 3.372 local terms energy: -152.752611 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -542.398790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.398790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.661760 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -144.536 Base-Backbone interact. energy: 0.951 local terms energy: -136.923873 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -493.329247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.329247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.087380 (E_RNA) where: Base-Base interactions energy: -370.727 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.295 local terms energy: -133.065186 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 10.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -498.645472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.645472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.418250 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -143.935 Base-Backbone interact. energy: -0.466 local terms energy: -137.091774 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -466.446476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.446476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.633144 (E_RNA) where: Base-Base interactions energy: -348.417 where: short stacking energy: -131.336 Base-Backbone interact. energy: -0.699 local terms energy: -126.009965 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -448.819852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.819852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.473688 (E_RNA) where: Base-Base interactions energy: -324.262 where: short stacking energy: -127.580 Base-Backbone interact. energy: -1.037 local terms energy: -130.174707 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -397.494609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.494609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.219378 (E_RNA) where: Base-Base interactions energy: -291.047 where: short stacking energy: -101.323 Base-Backbone interact. energy: 0.320 local terms energy: -115.849454 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -425.625082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.625082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.603832 (E_RNA) where: Base-Base interactions energy: -314.252 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.761 local terms energy: -124.591399 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 13.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -435.064304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.064304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.033313 (E_RNA) where: Base-Base interactions energy: -328.370 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.009 local terms energy: -111.653924 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 4.969 (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: 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: -540.002527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.002527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559018 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -151.399 Base-Backbone interact. energy: 0.780 local terms energy: -142.980158 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -553.249134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.594580 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.146 local terms energy: -140.837466 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -494.669637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.669637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.780289 (E_RNA) where: Base-Base interactions energy: -375.674 where: short stacking energy: -155.949 Base-Backbone interact. energy: 1.125 local terms energy: -130.231748 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 10.111 (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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -498.924059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.924059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.935877 (E_RNA) where: Base-Base interactions energy: -367.697 where: short stacking energy: -144.361 Base-Backbone interact. energy: 0.877 local terms energy: -141.115890 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 9.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -484.957359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.957359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.867836 (E_RNA) where: Base-Base interactions energy: -361.126 where: short stacking energy: -134.524 Base-Backbone interact. energy: 0.491 local terms energy: -128.233072 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 3.910 (S_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: 15 Temperature: 1.150000 Total energy: -460.003071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.003071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.527350 (E_RNA) where: Base-Base interactions energy: -334.065 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.712 local terms energy: -133.750057 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 8.524 (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: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -416.770253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.770253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.189407 (E_RNA) where: Base-Base interactions energy: -313.826 where: short stacking energy: -117.826 Base-Backbone interact. energy: -0.780 local terms energy: -108.583473 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 6.419 (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: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -439.970960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.970960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.770529 (E_RNA) where: Base-Base interactions energy: -329.425 where: short stacking energy: -131.550 Base-Backbone interact. energy: -0.082 local terms energy: -124.263651 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 13.800 (S_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: 15 Temperature: 1.300000 Total energy: -464.310722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.310722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.526060 (E_RNA) where: Base-Base interactions energy: -340.720 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.098 local terms energy: -126.708114 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 3.215 (S_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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -559.803908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.973229 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.152 local terms energy: -156.121471 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -39.732 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: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -526.532269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.532269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.069525 (E_RNA) where: Base-Base interactions energy: -381.263 where: short stacking energy: -142.288 Base-Backbone interact. energy: -0.278 local terms energy: -147.528025 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -526.124801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.124801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.236365 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.753 local terms energy: -143.457261 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 6.112 (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: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -493.144413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.144413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.023268 (E_RNA) where: Base-Base interactions energy: -367.043 where: short stacking energy: -143.393 Base-Backbone interact. energy: -0.488 local terms energy: -133.492947 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -479.509196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.509196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.549809 (E_RNA) where: Base-Base interactions energy: -359.809 where: short stacking energy: -133.361 Base-Backbone interact. energy: -1.656 local terms energy: -124.084910 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -474.031142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.031142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.803364 (E_RNA) where: Base-Base interactions energy: -352.958 where: short stacking energy: -124.190 Base-Backbone interact. energy: -0.406 local terms energy: -128.439304 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -451.201901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.201901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.362188 (E_RNA) where: Base-Base interactions energy: -334.385 where: short stacking energy: -118.525 Base-Backbone interact. energy: -0.654 local terms energy: -122.322931 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 6.160 (S_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: 16 Temperature: 1.250000 Total energy: -402.663275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.663275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.337426 (E_RNA) where: Base-Base interactions energy: -298.567 where: short stacking energy: -115.411 Base-Backbone interact. energy: -0.339 local terms energy: -112.431148 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -471.946532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.946532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.568094 (E_RNA) where: Base-Base interactions energy: -354.666 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.585 local terms energy: -121.317545 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -564.692599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.019087 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.407 local terms energy: -145.182460 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -37.499 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: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -532.315731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.315731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.596309 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.790 local terms energy: -150.955492 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 4.281 (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: 17 Temperature: 1.000000 Total energy: -515.560798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.560798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923211 (E_RNA) where: Base-Base interactions energy: -382.639 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.358 local terms energy: -136.075125 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -489.703038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.703038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.241955 (E_RNA) where: Base-Base interactions energy: -357.692 where: short stacking energy: -131.671 Base-Backbone interact. energy: -1.515 local terms energy: -135.034843 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -490.625602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.625602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.231909 (E_RNA) where: Base-Base interactions energy: -357.974 where: short stacking energy: -141.331 Base-Backbone interact. energy: -0.366 local terms energy: -141.891805 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 9.606 (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: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -474.709770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.709770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.542248 (E_RNA) where: Base-Base interactions energy: -351.795 where: short stacking energy: -126.034 Base-Backbone interact. energy: -0.560 local terms energy: -126.662718 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -463.330780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.330780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.771904 (E_RNA) where: Base-Base interactions energy: -338.130 where: short stacking energy: -124.054 Base-Backbone interact. energy: -0.105 local terms energy: -133.536848 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -487.991421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.991421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.357972 (E_RNA) where: Base-Base interactions energy: -352.150 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.786 local terms energy: -140.421474 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -480.495492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.495492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.935476 (E_RNA) where: Base-Base interactions energy: -367.855 where: short stacking energy: -133.997 Base-Backbone interact. energy: -0.890 local terms energy: -114.191327 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -560.615177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.615177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883360 (E_RNA) where: Base-Base interactions energy: -412.299 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.647 local terms energy: -147.937194 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -522.304527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.304527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.682558 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -148.067 Base-Backbone interact. energy: 0.180 local terms energy: -147.570278 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 6.378 (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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -532.475779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.966035 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -147.367 Base-Backbone interact. energy: 0.550 local terms energy: -141.427141 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -477.006262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.006262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.020533 (E_RNA) where: Base-Base interactions energy: -355.559 where: short stacking energy: -131.278 Base-Backbone interact. energy: -1.222 local terms energy: -126.239558 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -493.101707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.101707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.251491 (E_RNA) where: Base-Base interactions energy: -366.098 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.617 local terms energy: -132.536717 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 6.150 (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: 18 Temperature: 1.150000 Total energy: -487.431599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.431599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701843 (E_RNA) where: Base-Base interactions energy: -356.670 where: short stacking energy: -134.698 Base-Backbone interact. energy: -1.339 local terms energy: -136.693233 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -486.570212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.570212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.011245 (E_RNA) where: Base-Base interactions energy: -359.249 where: short stacking energy: -138.938 Base-Backbone interact. energy: 0.015 local terms energy: -129.777670 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -438.787038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.787038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.549273 (E_RNA) where: Base-Base interactions energy: -327.596 where: short stacking energy: -124.051 Base-Backbone interact. energy: -0.098 local terms energy: -116.855879 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -484.247400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.247400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.297881 (E_RNA) where: Base-Base interactions energy: -351.267 where: short stacking energy: -128.008 Base-Backbone interact. energy: 0.668 local terms energy: -135.698988 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -363.678400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.678400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.437798 (E_RNA) where: Base-Base interactions energy: -264.383 where: short stacking energy: -96.417 Base-Backbone interact. energy: 0.636 local terms energy: -109.690503 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -559.320741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.320741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.607295 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -145.803 Base-Backbone interact. energy: -0.290 local terms energy: -145.430514 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -39.992 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -528.551406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.551406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.965448 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -145.555 Base-Backbone interact. energy: 0.483 local terms energy: -147.860245 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -512.683942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.683942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.682064 (E_RNA) where: Base-Base interactions energy: -365.421 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.806 local terms energy: -151.772247 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -506.812520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.812520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.287596 (E_RNA) where: Base-Base interactions energy: -369.831 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.189 local terms energy: -141.267680 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -496.203641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.203641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.108894 (E_RNA) where: Base-Base interactions energy: -365.667 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.744 local terms energy: -136.698341 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -511.194723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.194723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.382593 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.016 local terms energy: -137.579444 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -477.909145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.909145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.679430 (E_RNA) where: Base-Base interactions energy: -350.830 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.028 local terms energy: -134.821621 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -490.091111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.091111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.800360 (E_RNA) where: Base-Base interactions energy: -360.639 where: short stacking energy: -135.876 Base-Backbone interact. energy: -0.340 local terms energy: -131.820512 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -459.596830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.596830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.916546 (E_RNA) where: Base-Base interactions energy: -336.818 where: short stacking energy: -139.610 Base-Backbone interact. energy: -0.295 local terms energy: -133.803917 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 11.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -390.980594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.980594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.688344 (E_RNA) where: Base-Base interactions energy: -289.575 where: short stacking energy: -105.012 Base-Backbone interact. energy: -0.346 local terms energy: -109.766832 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -561.880793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.880793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031073 (E_RNA) where: Base-Base interactions energy: -414.549 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.497 local terms energy: -146.985413 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -40.122 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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -534.024262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.024262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.883685 (E_RNA) where: Base-Base interactions energy: -378.662 where: short stacking energy: -137.715 Base-Backbone interact. energy: -1.652 local terms energy: -154.801049 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.859 (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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -522.754356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.754356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.354362 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.171 local terms energy: -136.986537 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -505.846407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.846407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.429567 (E_RNA) where: Base-Base interactions energy: -372.208 where: short stacking energy: -133.848 Base-Backbone interact. energy: -0.498 local terms energy: -137.745047 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -508.748200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.748200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.863034 (E_RNA) where: Base-Base interactions energy: -378.167 where: short stacking energy: -146.416 Base-Backbone interact. energy: 0.395 local terms energy: -135.090808 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -478.648050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.648050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.811317 (E_RNA) where: Base-Base interactions energy: -346.689 where: short stacking energy: -128.645 Base-Backbone interact. energy: -0.930 local terms energy: -140.191841 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -495.421148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.421148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.846966 (E_RNA) where: Base-Base interactions energy: -371.542 where: short stacking energy: -136.980 Base-Backbone interact. energy: 0.129 local terms energy: -124.433950 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -35.918 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: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -470.171314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.171314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.505798 (E_RNA) where: Base-Base interactions energy: -332.741 where: short stacking energy: -129.672 Base-Backbone interact. energy: -0.597 local terms energy: -142.167610 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -473.138009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.138009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.788504 (E_RNA) where: Base-Base interactions energy: -345.044 where: short stacking energy: -133.822 Base-Backbone interact. energy: -0.042 local terms energy: -132.702490 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 4.650 (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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -447.064968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.064968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.098084 (E_RNA) where: Base-Base interactions energy: -329.970 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.516 local terms energy: -122.612598 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. 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: -565.720007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.855663 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.278 local terms energy: -146.522852 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -521.079058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.079058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.764439 (E_RNA) where: Base-Base interactions energy: -386.039 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.455 local terms energy: -141.270314 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -522.695236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.695236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.068725 (E_RNA) where: Base-Base interactions energy: -388.300 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.135 local terms energy: -137.634385 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -517.167640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.167640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.573050 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.181 local terms energy: -133.480743 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -510.825446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.825446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.781787 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -142.723 Base-Backbone interact. energy: 1.550 local terms energy: -138.633337 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 3.956 (S_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: 21 Temperature: 1.150000 Total energy: -509.400054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.400054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.874918 (E_RNA) where: Base-Base interactions energy: -385.453 where: short stacking energy: -141.117 Base-Backbone interact. energy: 0.054 local terms energy: -125.476323 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -461.316402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.316402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.969786 (E_RNA) where: Base-Base interactions energy: -349.861 where: short stacking energy: -129.494 Base-Backbone interact. energy: -0.885 local terms energy: -117.223710 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -524.258310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.258310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.776589 (E_RNA) where: Base-Base interactions energy: -387.194 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.016 local terms energy: -137.566911 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -45.561 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: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -473.647039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.647039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.141289 (E_RNA) where: Base-Base interactions energy: -340.570 where: short stacking energy: -126.389 Base-Backbone interact. energy: -0.037 local terms energy: -138.534543 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 5.494 (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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -455.347518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.347518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.358433 (E_RNA) where: Base-Base interactions energy: -332.684 where: short stacking energy: -127.255 Base-Backbone interact. energy: 1.095 local terms energy: -129.769269 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -562.809632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052953 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.380 local terms energy: -144.665309 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -530.785664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.785664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.507302 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -147.843 Base-Backbone interact. energy: -0.207 local terms energy: -145.137637 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -535.810794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.810794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.729802 (E_RNA) where: Base-Base interactions energy: -392.722 where: short stacking energy: -146.956 Base-Backbone interact. energy: 0.008 local terms energy: -146.015824 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 2.919 (S_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: 22 Temperature: 1.050000 Total energy: -520.863612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.863612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.734189 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -148.851 Base-Backbone interact. energy: 0.070 local terms energy: -149.916580 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -509.650470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.650470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.783910 (E_RNA) where: Base-Base interactions energy: -375.634 where: short stacking energy: -144.106 Base-Backbone interact. energy: -1.525 local terms energy: -136.624897 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -507.097168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.097168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.543117 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -134.278 Base-Backbone interact. energy: 0.933 local terms energy: -131.493339 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -552.191691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.191691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.761964 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -157.240 Base-Backbone interact. energy: 0.340 local terms energy: -139.504886 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -459.001523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.001523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.091006 (E_RNA) where: Base-Base interactions energy: -339.232 where: short stacking energy: -126.345 Base-Backbone interact. energy: 0.104 local terms energy: -124.963456 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -469.129198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.129198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.185449 (E_RNA) where: Base-Base interactions energy: -339.966 where: short stacking energy: -138.646 Base-Backbone interact. energy: 0.111 local terms energy: -139.331092 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 10.056 (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: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -446.740645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.740645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.792991 (E_RNA) where: Base-Base interactions energy: -340.348 where: short stacking energy: -124.437 Base-Backbone interact. energy: -1.248 local terms energy: -112.197547 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -576.781984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.781984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.005362 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.318 local terms energy: -155.692059 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -537.530210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.530210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.040566 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.389 local terms energy: -151.359540 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 4.510 (S_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: 23 Temperature: 1.000000 Total energy: -529.177479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.177479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.297556 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -143.020 Base-Backbone interact. energy: -1.119 local terms energy: -145.167614 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -503.199488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.199488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.094041 (E_RNA) where: Base-Base interactions energy: -360.597 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.238 local terms energy: -146.258949 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -523.265882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.265882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.019470 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -146.166 Base-Backbone interact. energy: 0.281 local terms energy: -135.434771 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -568.343369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862175 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.311 local terms energy: -144.687550 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -506.739333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.739333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.390736 (E_RNA) where: Base-Base interactions energy: -369.812 where: short stacking energy: -140.921 Base-Backbone interact. energy: -0.797 local terms energy: -136.781830 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -477.463452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.463452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.150087 (E_RNA) where: Base-Base interactions energy: -357.670 where: short stacking energy: -137.522 Base-Backbone interact. energy: -0.021 local terms energy: -126.458725 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -448.544086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.544086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.582086 (E_RNA) where: Base-Base interactions energy: -325.765 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.834 local terms energy: -125.983382 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -451.301817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.301817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.517648 (E_RNA) where: Base-Base interactions energy: -342.008 where: short stacking energy: -126.965 Base-Backbone interact. energy: 0.919 local terms energy: -114.428560 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -35.059 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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -563.862111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977743 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.265 local terms energy: -147.023657 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.116 (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: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -538.061798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.061798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.873814 (E_RNA) where: Base-Base interactions energy: -392.091 where: short stacking energy: -146.807 Base-Backbone interact. energy: -0.842 local terms energy: -149.940704 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 4.812 (S_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: 24 Temperature: 1.000000 Total energy: -533.108574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.108574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.350926 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -147.719 Base-Backbone interact. energy: 2.967 local terms energy: -143.513765 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -514.413387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.413387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.035003 (E_RNA) where: Base-Base interactions energy: -370.843 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.708 local terms energy: -147.484425 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -563.748228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.748228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.921117 (E_RNA) where: Base-Base interactions energy: -416.221 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.002 local terms energy: -147.698121 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.222 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: 24 Temperature: 1.150000 Total energy: -507.963816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.963816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.634590 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -141.510 Base-Backbone interact. energy: 1.032 local terms energy: -133.849314 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -517.319962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.319962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.350360 (E_RNA) where: Base-Base interactions energy: -382.526 where: short stacking energy: -135.010 Base-Backbone interact. energy: 1.117 local terms energy: -135.941786 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -37.808 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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -465.257430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.257430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.995243 (E_RNA) where: Base-Base interactions energy: -344.755 where: short stacking energy: -133.606 Base-Backbone interact. energy: 0.139 local terms energy: -131.378749 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 10.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -444.736863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.736863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.801131 (E_RNA) where: Base-Base interactions energy: -329.098 where: short stacking energy: -116.156 Base-Backbone interact. energy: 0.205 local terms energy: -122.908189 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -441.456012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.456012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.354028 (E_RNA) where: Base-Base interactions energy: -325.881 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.936 local terms energy: -122.536324 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -564.790280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218812 (E_RNA) where: Base-Base interactions energy: -411.234 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.142 local terms energy: -154.100524 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -538.155839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.155839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.988556 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.243 local terms energy: -154.376830 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -526.539099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795941 (E_RNA) where: Base-Base interactions energy: -389.479 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.448 local terms energy: -139.869055 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -577.792388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.792388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.076626 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.116 local terms energy: -148.808262 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -501.002496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.002496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.407164 (E_RNA) where: Base-Base interactions energy: -370.412 where: short stacking energy: -142.253 Base-Backbone interact. energy: -2.640 local terms energy: -138.354650 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 10.405 (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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -512.831535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.831535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.165335 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -142.597 Base-Backbone interact. energy: 0.043 local terms energy: -140.390358 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -498.565453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.565453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.392347 (E_RNA) where: Base-Base interactions energy: -384.351 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.259 local terms energy: -116.782145 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 2.827 (S_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: 25 Temperature: 1.250000 Total energy: -460.112563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.112563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.732322 (E_RNA) where: Base-Base interactions energy: -332.351 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.922 local terms energy: -131.459545 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -491.854744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.854744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.495908 (E_RNA) where: Base-Base interactions energy: -363.536 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.292 local terms energy: -132.667873 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -468.121659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.121659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.999025 (E_RNA) where: Base-Base interactions energy: -349.228 where: short stacking energy: -130.928 Base-Backbone interact. energy: 0.575 local terms energy: -127.345907 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -577.611131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.611131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713562 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -161.853 Base-Backbone interact. energy: 0.122 local terms energy: -149.017273 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -550.223999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.223999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411670 (E_RNA) where: Base-Base interactions energy: -401.447 where: short stacking energy: -148.225 Base-Backbone interact. energy: 0.849 local terms energy: -149.813042 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -579.745078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.871823 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.213 local terms energy: -158.094001 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -508.347694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.347694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.272418 (E_RNA) where: Base-Base interactions energy: -380.794 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.742 local terms energy: -131.736331 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -523.719272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.719272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.753617 (E_RNA) where: Base-Base interactions energy: -383.783 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.128 local terms energy: -141.842948 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -503.141053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.141053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.284696 (E_RNA) where: Base-Base interactions energy: -384.097 where: short stacking energy: -147.854 Base-Backbone interact. energy: -1.002 local terms energy: -126.186163 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -40.261 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: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -500.610800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.610800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.227320 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.120 local terms energy: -121.963299 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -40.945 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: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -471.584023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.584023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.939862 (E_RNA) where: Base-Base interactions energy: -338.856 where: short stacking energy: -136.074 Base-Backbone interact. energy: -0.020 local terms energy: -136.063388 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 3.356 (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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -471.062540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.062540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.160425 (E_RNA) where: Base-Base interactions energy: -351.966 where: short stacking energy: -134.449 Base-Backbone interact. energy: 4.618 local terms energy: -132.812147 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 9.098 (S_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: -442.502808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.502808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.517616 (E_RNA) where: Base-Base interactions energy: -332.527 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.545 local terms energy: -112.445618 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -565.328276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.359783 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.262 local terms energy: -140.940291 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -43.936 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: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -594.242964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.486472 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.289 local terms energy: -159.819298 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -528.741081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.741081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.406899 (E_RNA) where: Base-Base interactions energy: -398.362 where: short stacking energy: -149.841 Base-Backbone interact. energy: 0.420 local terms energy: -131.464961 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -518.476172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.476172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.571944 (E_RNA) where: Base-Base interactions energy: -388.135 where: short stacking energy: -143.580 Base-Backbone interact. energy: 2.754 local terms energy: -137.190712 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -502.215149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.215149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.450898 (E_RNA) where: Base-Base interactions energy: -364.517 where: short stacking energy: -126.184 Base-Backbone interact. energy: -0.861 local terms energy: -138.073118 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -513.685911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.685911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.178323 (E_RNA) where: Base-Base interactions energy: -383.637 where: short stacking energy: -138.251 Base-Backbone interact. energy: 0.019 local terms energy: -130.560267 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -36.443 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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -505.251227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.251227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.928498 (E_RNA) where: Base-Base interactions energy: -374.449 where: short stacking energy: -143.783 Base-Backbone interact. energy: 0.394 local terms energy: -134.873555 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -458.813823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.813823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.320629 (E_RNA) where: Base-Base interactions energy: -336.099 where: short stacking energy: -125.393 Base-Backbone interact. energy: -0.934 local terms energy: -130.287865 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -490.517877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.517877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.398090 (E_RNA) where: Base-Base interactions energy: -378.777 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.109 local terms energy: -120.757261 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -464.162467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.162467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.892830 (E_RNA) where: Base-Base interactions energy: -347.302 where: short stacking energy: -133.750 Base-Backbone interact. energy: 2.457 local terms energy: -124.048745 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -598.130691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.130691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395899 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.001 local terms energy: -164.252871 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -572.412727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.412727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415306 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.094 local terms energy: -168.177842 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -544.586575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.586575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.116975 (E_RNA) where: Base-Base interactions energy: -404.511 where: short stacking energy: -146.307 Base-Backbone interact. energy: 2.486 local terms energy: -143.091842 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -42.279 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: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -531.757671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.757671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.867261 (E_RNA) where: Base-Base interactions energy: -381.390 where: short stacking energy: -140.229 Base-Backbone interact. energy: 2.639 local terms energy: -155.116277 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -527.642258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.642258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.912891 (E_RNA) where: Base-Base interactions energy: -380.698 where: short stacking energy: -139.461 Base-Backbone interact. energy: -0.190 local terms energy: -148.025108 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -498.136564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.136564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.908175 (E_RNA) where: Base-Base interactions energy: -382.559 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.786 local terms energy: -120.562657 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -493.711321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.711321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.643154 (E_RNA) where: Base-Base interactions energy: -362.642 where: short stacking energy: -134.188 Base-Backbone interact. energy: -1.279 local terms energy: -134.722448 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -481.352846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.352846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.320276 (E_RNA) where: Base-Base interactions energy: -368.747 where: short stacking energy: -139.650 Base-Backbone interact. energy: -0.498 local terms energy: -122.075745 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 9.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -475.580963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.580963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.827380 (E_RNA) where: Base-Base interactions energy: -364.973 where: short stacking energy: -136.401 Base-Backbone interact. energy: -0.438 local terms energy: -113.415974 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -560.419927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.419927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640842 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.002 local terms energy: -132.828341 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -43.414 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: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -605.807206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.807206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.877033 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.239 local terms energy: -168.042938 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -51.221 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -574.699007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897403 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -158.080 Base-Backbone interact. energy: 0.523 local terms energy: -147.172701 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -545.395668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.395668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.796249 (E_RNA) where: Base-Base interactions energy: -404.768 where: short stacking energy: -150.401 Base-Backbone interact. energy: -1.343 local terms energy: -139.685147 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -551.024270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.024270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639634 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.054 local terms energy: -125.496846 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -520.410213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.410213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.391619 (E_RNA) where: Base-Base interactions energy: -383.773 where: short stacking energy: -141.360 Base-Backbone interact. energy: 0.558 local terms energy: -139.176552 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -510.158543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.158543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.174360 (E_RNA) where: Base-Base interactions energy: -371.611 where: short stacking energy: -143.164 Base-Backbone interact. energy: -1.159 local terms energy: -141.636712 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -498.943213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.943213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.457654 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.333 local terms energy: -126.816847 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 4.514 (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: 29 Temperature: 1.250000 Total energy: -488.693047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.693047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.331834 (E_RNA) where: Base-Base interactions energy: -353.428 where: short stacking energy: -129.570 Base-Backbone interact. energy: 0.237 local terms energy: -141.141053 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -465.673671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.673671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.084719 (E_RNA) where: Base-Base interactions energy: -335.874 where: short stacking energy: -128.661 Base-Backbone interact. energy: -0.815 local terms energy: -138.395930 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 9.411 (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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -543.599689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.599689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.401152 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.005 local terms energy: -138.588822 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -597.342224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450903 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -168.447 Base-Backbone interact. energy: 0.122 local terms energy: -158.401927 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.311 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: 30 Temperature: 0.950000 Total energy: -582.242256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.242256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534543 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.442 local terms energy: -164.720982 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -579.346300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.623445 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.269 local terms energy: -150.647457 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -550.202202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.202202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.591921 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.120 local terms energy: -142.374667 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -40.299 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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -516.681541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.681541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.032061 (E_RNA) where: Base-Base interactions energy: -385.021 where: short stacking energy: -147.147 Base-Backbone interact. energy: 0.385 local terms energy: -137.396111 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 5.351 (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: 30 Temperature: 1.150000 Total energy: -515.090559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.090559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.369911 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -141.226 Base-Backbone interact. energy: 2.194 local terms energy: -130.874409 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -495.646302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.646302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.026389 (E_RNA) where: Base-Base interactions energy: -364.059 where: short stacking energy: -136.997 Base-Backbone interact. energy: -0.348 local terms energy: -140.619472 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -484.859224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.859224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.020373 (E_RNA) where: Base-Base interactions energy: -355.245 where: short stacking energy: -133.363 Base-Backbone interact. energy: -0.673 local terms energy: -134.102750 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -551.942743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.942743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242359 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.001 local terms energy: -151.650663 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -441.941199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.941199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.598192 (E_RNA) where: Base-Base interactions energy: -333.416 where: short stacking energy: -128.696 Base-Backbone interact. energy: 2.174 local terms energy: -122.356042 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -596.922538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.922538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.230552 (E_RNA) where: Base-Base interactions energy: -443.023 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.172 local terms energy: -154.035715 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.156 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -582.563906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.729674 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.001 local terms energy: -149.282631 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -567.328848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.328848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.563191 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -151.657 Base-Backbone interact. energy: -0.131 local terms energy: -152.293510 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.234 (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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -549.082566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.340195 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -151.584 Base-Backbone interact. energy: 1.521 local terms energy: -138.514975 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -38.296 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -496.749761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.749761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.040399 (E_RNA) where: Base-Base interactions energy: -362.208 where: short stacking energy: -135.564 Base-Backbone interact. energy: 0.290 local terms energy: -143.302292 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -531.986406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.986406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.447483 (E_RNA) where: Base-Base interactions energy: -393.052 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.039 local terms energy: -139.356095 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -480.227497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.227497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.675768 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -135.252 Base-Backbone interact. energy: -0.486 local terms energy: -128.200029 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -37.970 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: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -576.451330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773995 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.002 local terms energy: -152.061533 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -495.302227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.302227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.007494 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -141.694 Base-Backbone interact. energy: -0.798 local terms energy: -125.930677 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 6.705 (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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -444.765045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.765045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.501822 (E_RNA) where: Base-Base interactions energy: -332.612 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.784 local terms energy: -119.105598 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -610.696101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.696101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.231956 (E_RNA) where: Base-Base interactions energy: -440.057 where: short stacking energy: -171.803 Base-Backbone interact. energy: 0.658 local terms energy: -171.833238 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -583.897272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.897272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107541 (E_RNA) where: Base-Base interactions energy: -428.181 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.578 local terms energy: -155.348193 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -47.971 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: 32 Temperature: 1.000000 Total energy: -569.362583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.678392 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.335 local terms energy: -147.953956 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -45.702 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -543.446211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.446211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.644926 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -149.175 Base-Backbone interact. energy: 1.853 local terms energy: -133.595342 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -41.903 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -529.699104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.699104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.258211 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.478 local terms energy: -137.991875 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.944 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -490.551502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.551502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.374102 (E_RNA) where: Base-Base interactions energy: -355.676 where: short stacking energy: -126.675 Base-Backbone interact. energy: 0.005 local terms energy: -145.703085 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -578.118400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.118400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190624 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -173.101 Base-Backbone interact. energy: -0.001 local terms energy: -140.890670 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -49.250 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: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -490.299240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.299240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.672298 (E_RNA) where: Base-Base interactions energy: -358.850 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.471 local terms energy: -137.351194 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 6.373 (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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -494.898202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.898202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.292719 (E_RNA) where: Base-Base interactions energy: -370.132 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.911 local terms energy: -127.248858 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -469.031486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.031486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.961734 (E_RNA) where: Base-Base interactions energy: -353.821 where: short stacking energy: -134.533 Base-Backbone interact. energy: -0.605 local terms energy: -127.536564 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -609.901296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.901296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.589129 (E_RNA) where: Base-Base interactions energy: -444.043 where: short stacking energy: -171.820 Base-Backbone interact. energy: 0.451 local terms energy: -166.997366 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.459 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: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -587.677530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.057760 (E_RNA) where: Base-Base interactions energy: -428.962 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.032 local terms energy: -159.064354 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.381 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: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -578.809897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971006 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -164.856 Base-Backbone interact. energy: 2.222 local terms energy: -151.115409 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -543.018659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.018659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.236628 (E_RNA) where: Base-Base interactions energy: -405.233 where: short stacking energy: -147.163 Base-Backbone interact. energy: 2.992 local terms energy: -140.996077 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -39.164 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: 33 Temperature: 1.100000 Total energy: -554.171023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.171023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.520428 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -154.651 Base-Backbone interact. energy: 1.039 local terms energy: -154.755812 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -579.408485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.408485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736093 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.001 local terms energy: -150.736269 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -50.835 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: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -491.507553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.507553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.968958 (E_RNA) where: Base-Base interactions energy: -359.917 where: short stacking energy: -139.152 Base-Backbone interact. energy: 0.384 local terms energy: -139.978680 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -499.636187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.636187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.032261 (E_RNA) where: Base-Base interactions energy: -361.199 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.890 local terms energy: -140.942952 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -475.496646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.496646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.930755 (E_RNA) where: Base-Base interactions energy: -359.554 where: short stacking energy: -133.939 Base-Backbone interact. energy: -1.566 local terms energy: -119.809890 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -450.899489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.899489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.673115 (E_RNA) where: Base-Base interactions energy: -347.776 where: short stacking energy: -129.116 Base-Backbone interact. energy: -0.739 local terms energy: -114.157958 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 11.774 (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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -593.232221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278307 (E_RNA) where: Base-Base interactions energy: -431.445 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.123 local terms energy: -161.710414 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -608.200381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.200381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433409 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.577 local terms energy: -162.223912 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.048 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: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -580.269335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.269335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.712568 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.386 local terms energy: -156.413329 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -541.387181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.387181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.357302 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -146.040 Base-Backbone interact. energy: 1.231 local terms energy: -143.129363 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -591.634421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851265 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.001 local terms energy: -154.429967 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.936 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: 34 Temperature: 1.150000 Total energy: -539.462292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.462292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.568314 (E_RNA) where: Base-Base interactions energy: -392.611 where: short stacking energy: -141.662 Base-Backbone interact. energy: 1.622 local terms energy: -148.579117 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -43.561 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: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -521.765380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.765380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.542742 (E_RNA) where: Base-Base interactions energy: -379.172 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.985 local terms energy: -144.386072 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -473.687365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.687365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.320727 (E_RNA) where: Base-Base interactions energy: -353.714 where: short stacking energy: -135.174 Base-Backbone interact. energy: -0.733 local terms energy: -127.929886 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -484.614137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.614137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.956545 (E_RNA) where: Base-Base interactions energy: -355.741 where: short stacking energy: -134.148 Base-Backbone interact. energy: 0.644 local terms energy: -133.859449 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -427.722312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.722312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.238881 (E_RNA) where: Base-Base interactions energy: -317.146 where: short stacking energy: -120.963 Base-Backbone interact. energy: -0.650 local terms energy: -120.442444 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 10.517 (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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -596.112464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.112464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.563727 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.019 local terms energy: -158.966851 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -605.013011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.013011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.201686 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.122 local terms energy: -167.972380 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -581.170057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.170057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.251562 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.032 local terms energy: -160.605064 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -588.187585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.187585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510320 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.002 local terms energy: -148.797055 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -49.468 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: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -538.114822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754861 (E_RNA) where: Base-Base interactions energy: -397.613 where: short stacking energy: -150.990 Base-Backbone interact. energy: 0.801 local terms energy: -141.943516 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -509.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.961868 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.987 local terms energy: -130.528584 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -510.678249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.678249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.353965 (E_RNA) where: Base-Base interactions energy: -374.246 where: short stacking energy: -135.895 Base-Backbone interact. energy: -1.045 local terms energy: -140.062760 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -480.750674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.750674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.515968 (E_RNA) where: Base-Base interactions energy: -353.059 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.563 local terms energy: -133.894126 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -464.127599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.127599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.130224 (E_RNA) where: Base-Base interactions energy: -345.185 where: short stacking energy: -124.676 Base-Backbone interact. energy: -0.550 local terms energy: -124.395379 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -423.358229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.358229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.394707 (E_RNA) where: Base-Base interactions energy: -315.231 where: short stacking energy: -114.651 Base-Backbone interact. energy: 5.334 local terms energy: -123.497560 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -610.926294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.926294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.088204 (E_RNA) where: Base-Base interactions energy: -447.538 where: short stacking energy: -177.764 Base-Backbone interact. energy: -0.025 local terms energy: -164.725275 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -595.201190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.201190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.455634 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.368 local terms energy: -158.588523 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -605.945358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.945358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.419546 (E_RNA) where: Base-Base interactions energy: -446.492 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.042 local terms energy: -159.885802 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -51.388 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: 36 Temperature: 1.050000 Total energy: -577.020498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.020498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538465 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -165.612 Base-Backbone interact. energy: 1.371 local terms energy: -149.291809 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -536.811709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.811709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.046270 (E_RNA) where: Base-Base interactions energy: -398.840 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.890 local terms energy: -137.315777 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -508.984991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.984991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.131466 (E_RNA) where: Base-Base interactions energy: -388.127 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.038 local terms energy: -123.967234 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -521.672837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.672837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.824492 (E_RNA) where: Base-Base interactions energy: -382.516 where: short stacking energy: -140.271 Base-Backbone interact. energy: -1.257 local terms energy: -140.051183 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -467.172746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.172746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.578392 (E_RNA) where: Base-Base interactions energy: -341.088 where: short stacking energy: -132.207 Base-Backbone interact. energy: -0.324 local terms energy: -130.166694 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -430.526393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.526393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.055447 (E_RNA) where: Base-Base interactions energy: -321.888 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.496 local terms energy: -118.671676 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 10.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -458.051329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.051329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.556805 (E_RNA) where: Base-Base interactions energy: -338.691 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.563 local terms energy: -128.339766 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -605.006344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.006344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.095194 (E_RNA) where: Base-Base interactions energy: -445.921 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.001 local terms energy: -159.173431 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.110 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -611.263900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.263900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.442159 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.000 local terms energy: -170.520794 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -49.779 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: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -587.132793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311764 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.003 local terms energy: -155.844050 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -572.181929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422038 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.030 local terms energy: -144.488658 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -538.036599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.526383 (E_RNA) where: Base-Base interactions energy: -400.661 where: short stacking energy: -154.096 Base-Backbone interact. energy: 2.432 local terms energy: -140.297190 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -521.949680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.949680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.496437 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -133.916 Base-Backbone interact. energy: 2.826 local terms energy: -139.452398 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -488.099846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.099846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.997625 (E_RNA) where: Base-Base interactions energy: -375.348 where: short stacking energy: -142.705 Base-Backbone interact. energy: -1.310 local terms energy: -116.339418 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -485.581398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.581398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375224 (E_RNA) where: Base-Base interactions energy: -356.512 where: short stacking energy: -125.775 Base-Backbone interact. energy: 0.170 local terms energy: -130.032846 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -434.271434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.271434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.580292 (E_RNA) where: Base-Base interactions energy: -313.827 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.822 local terms energy: -126.931540 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -471.583026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.583026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.412346 (E_RNA) where: Base-Base interactions energy: -346.910 where: short stacking energy: -135.874 Base-Backbone interact. energy: -0.442 local terms energy: -132.060713 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -607.082612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.236582 (E_RNA) where: Base-Base interactions energy: -442.954 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.292 local terms energy: -163.990786 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -51.888 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -614.750609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.750609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.762637 (E_RNA) where: Base-Base interactions energy: -446.426 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.001 local terms energy: -168.335895 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -593.644174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.644174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855172 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.001 local terms energy: -153.966543 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -582.757900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.757900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.130335 (E_RNA) where: Base-Base interactions energy: -418.202 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.025 local terms energy: -165.643886 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -551.322532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.322532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148553 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.761 local terms energy: -149.193590 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -540.501742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.501742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.292133 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.348 local terms energy: -143.322278 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -517.605313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.605313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811048 (E_RNA) where: Base-Base interactions energy: -387.861 where: short stacking energy: -139.513 Base-Backbone interact. energy: -0.254 local terms energy: -130.696195 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -481.149926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.149926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.623634 (E_RNA) where: Base-Base interactions energy: -364.855 where: short stacking energy: -135.430 Base-Backbone interact. energy: -0.738 local terms energy: -120.031228 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 4.474 (S_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: -471.684181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.684181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.722185 (E_RNA) where: Base-Base interactions energy: -343.842 where: short stacking energy: -131.455 Base-Backbone interact. energy: -0.576 local terms energy: -136.304150 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 9.038 (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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -465.543257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.543257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.549997 (E_RNA) where: Base-Base interactions energy: -346.352 where: short stacking energy: -133.952 Base-Backbone interact. energy: -1.052 local terms energy: -125.146021 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -608.158642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.532923 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.043 local terms energy: -162.380229 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -599.285538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.477806 (E_RNA) where: Base-Base interactions energy: -444.414 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.018 local terms energy: -155.046241 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -49.680 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: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -602.867159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.867159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979382 (E_RNA) where: Base-Base interactions energy: -437.526 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.005 local terms energy: -165.448902 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.024 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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -539.140910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.140910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.568630 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -145.389 Base-Backbone interact. energy: -1.642 local terms energy: -148.458203 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 3.428 (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: 39 Temperature: 1.100000 Total energy: -576.018595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347235 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.003 local terms energy: -144.334863 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -525.583669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.583669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.043482 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -143.909 Base-Backbone interact. energy: 1.255 local terms energy: -127.826613 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -42.701 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -523.955796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.955796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.566466 (E_RNA) where: Base-Base interactions energy: -394.654 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.243 local terms energy: -129.669417 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -36.110 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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -493.157628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.225194 (E_RNA) where: Base-Base interactions energy: -367.792 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.456 local terms energy: -128.977238 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -37.382 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: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -462.790393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.790393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.653409 (E_RNA) where: Base-Base interactions energy: -348.029 where: short stacking energy: -127.870 Base-Backbone interact. energy: -0.464 local terms energy: -123.160309 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 8.863 (S_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: 39 Temperature: 1.350000 Total energy: -458.990642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.990642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.404789 (E_RNA) where: Base-Base interactions energy: -345.192 where: short stacking energy: -124.885 Base-Backbone interact. energy: 0.081 local terms energy: -116.293378 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -609.376438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.376438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.562535 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -173.630 Base-Backbone interact. energy: -0.001 local terms energy: -162.893958 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -53.375 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -602.199191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.199191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.278834 (E_RNA) where: Base-Base interactions energy: -444.834 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.289 local terms energy: -157.156172 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -48.443 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -598.775331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.775331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.083880 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.001 local terms energy: -168.551330 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -49.909 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: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -544.317916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733603 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -154.078 Base-Backbone interact. energy: 0.473 local terms energy: -145.846943 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -582.143191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597024 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.211 local terms energy: -158.455702 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -524.153498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.153498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.026146 (E_RNA) where: Base-Base interactions energy: -399.823 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.446 local terms energy: -127.757197 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -512.975267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.975267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.727506 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -139.397 Base-Backbone interact. energy: 1.306 local terms energy: -131.779246 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -38.068 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -475.156792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.156792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.212007 (E_RNA) where: Base-Base interactions energy: -351.462 where: short stacking energy: -129.469 Base-Backbone interact. energy: -1.312 local terms energy: -124.438936 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -450.903082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.903082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.127312 (E_RNA) where: Base-Base interactions energy: -338.641 where: short stacking energy: -118.625 Base-Backbone interact. energy: -0.860 local terms energy: -121.626295 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -443.347090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.347090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.271648 (E_RNA) where: Base-Base interactions energy: -324.441 where: short stacking energy: -121.518 Base-Backbone interact. energy: 1.666 local terms energy: -128.496268 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -611.893334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.243436 (E_RNA) where: Base-Base interactions energy: -448.675 where: short stacking energy: -176.472 Base-Backbone interact. energy: -0.000 local terms energy: -163.568192 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -49.887 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: 41 Temperature: 0.950000 Total energy: -604.303412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.303412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648473 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.001 local terms energy: -170.042954 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -599.100167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.100167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738523 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.005 local terms energy: -164.980732 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -51.163 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: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -593.081120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386787 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.003 local terms energy: -154.350965 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -50.111 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: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -539.544701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.544701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.953621 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -149.933 Base-Backbone interact. energy: 0.513 local terms energy: -139.514491 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -522.520813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.520813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.313275 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -131.999 Base-Backbone interact. energy: -0.879 local terms energy: -149.010999 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -36.938 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: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -529.638472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.638472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.776422 (E_RNA) where: Base-Base interactions energy: -389.382 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.437 local terms energy: -143.957617 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -477.205448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.205448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.469959 (E_RNA) where: Base-Base interactions energy: -367.380 where: short stacking energy: -137.738 Base-Backbone interact. energy: 0.813 local terms energy: -122.902894 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 12.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -478.861382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.861382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.369161 (E_RNA) where: Base-Base interactions energy: -365.459 where: short stacking energy: -136.454 Base-Backbone interact. energy: -1.702 local terms energy: -116.208383 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -444.744352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.744352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.377435 (E_RNA) where: Base-Base interactions energy: -331.077 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.704 local terms energy: -118.595784 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -606.903677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.903677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.279107 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.052 local terms energy: -166.189511 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -606.486660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.486660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.687222 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.001 local terms energy: -169.426283 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.718 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -598.611355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.611355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.997021 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.001 local terms energy: -162.387737 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.632 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: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -580.993522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.993522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.211078 (E_RNA) where: Base-Base interactions energy: -431.862 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.003 local terms energy: -149.366172 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -535.771292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.771292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.356739 (E_RNA) where: Base-Base interactions energy: -382.795 where: short stacking energy: -141.786 Base-Backbone interact. energy: -0.630 local terms energy: -152.931847 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -39.394 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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -537.377661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.377661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.218854 (E_RNA) where: Base-Base interactions energy: -391.456 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.803 local terms energy: -145.958969 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -41.883 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: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -528.728101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.728101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.949475 (E_RNA) where: Base-Base interactions energy: -387.223 where: short stacking energy: -148.746 Base-Backbone interact. energy: 0.035 local terms energy: -144.762068 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 3.221 (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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -468.309767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.309767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.725106 (E_RNA) where: Base-Base interactions energy: -353.597 where: short stacking energy: -136.064 Base-Backbone interact. energy: -1.941 local terms energy: -123.186734 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 10.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -480.713808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.713808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.010900 (E_RNA) where: Base-Base interactions energy: -350.500 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.915 local terms energy: -142.595609 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 13.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -435.283229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.283229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.760310 (E_RNA) where: Base-Base interactions energy: -315.799 where: short stacking energy: -119.850 Base-Backbone interact. energy: -0.605 local terms energy: -127.355677 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -609.435225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.751471 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.003 local terms energy: -170.228300 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -49.795 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -614.873188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.873188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.952242 (E_RNA) where: Base-Base interactions energy: -443.190 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.003 local terms energy: -171.759486 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.753 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -609.143766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.143766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.219489 (E_RNA) where: Base-Base interactions energy: -440.423 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.003 local terms energy: -168.792838 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.093 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -589.520252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789392 (E_RNA) where: Base-Base interactions energy: -438.597 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.000 local terms energy: -151.192106 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -48.722 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: 43 Temperature: 1.100000 Total energy: -541.483692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.483692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617849 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -147.876 Base-Backbone interact. energy: -1.137 local terms energy: -134.495653 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -38.613 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: 43 Temperature: 1.150000 Total energy: -549.549993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.549993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.802845 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -153.495 Base-Backbone interact. energy: 0.832 local terms energy: -135.846273 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -520.219013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.219013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922552 (E_RNA) where: Base-Base interactions energy: -393.441 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.382 local terms energy: -127.099626 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -37.116 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: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -473.221495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.221495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.814886 (E_RNA) where: Base-Base interactions energy: -347.266 where: short stacking energy: -128.345 Base-Backbone interact. energy: -0.550 local terms energy: -133.998880 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -478.805227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.805227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.861401 (E_RNA) where: Base-Base interactions energy: -360.031 where: short stacking energy: -140.118 Base-Backbone interact. energy: 1.305 local terms energy: -126.134672 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 6.056 (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: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -436.424570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.424570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.241391 (E_RNA) where: Base-Base interactions energy: -337.037 where: short stacking energy: -132.649 Base-Backbone interact. energy: 0.409 local terms energy: -110.614121 where: bonds (distance) C4'-P energy: -7.337 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 10.817 (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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -607.159483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.159483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.371344 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -174.860 Base-Backbone interact. energy: -0.002 local terms energy: -163.155366 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -599.982147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.209066 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.001 local terms energy: -159.378326 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -51.748 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -595.211057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686704 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.001 local terms energy: -156.951500 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.441 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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -589.281442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.281442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672045 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.008 local terms energy: -153.944540 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.692 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -554.099893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.099893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395099 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.335 local terms energy: -149.173398 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -538.543853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.543853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.930282 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -148.616 Base-Backbone interact. energy: 0.190 local terms energy: -132.667798 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -38.255 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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -523.704301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.704301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.205721 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -136.478 Base-Backbone interact. energy: 0.941 local terms energy: -146.797746 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -40.670 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -486.187943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.187943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.402103 (E_RNA) where: Base-Base interactions energy: -352.635 where: short stacking energy: -132.209 Base-Backbone interact. energy: 0.183 local terms energy: -144.950810 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 11.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -473.387182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.387182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.008192 (E_RNA) where: Base-Base interactions energy: -347.279 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.312 local terms energy: -131.417402 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 5.621 (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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -435.884704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.884704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.294372 (E_RNA) where: Base-Base interactions energy: -318.457 where: short stacking energy: -124.965 Base-Backbone interact. energy: -0.513 local terms energy: -125.323907 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 8.410 (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: 45 Temperature: 0.900000 Total energy: -612.848852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.848852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.125606 (E_RNA) where: Base-Base interactions energy: -444.555 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.001 local terms energy: -169.112335 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -597.285584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.285584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315856 (E_RNA) where: Base-Base interactions energy: -440.842 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.003 local terms energy: -156.471174 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -52.004 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -592.705631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.705631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.047224 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.042 local terms energy: -162.168923 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -596.317379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.576565 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.000 local terms energy: -165.649400 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -556.929202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.336811 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.865 local terms energy: -132.813153 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -527.718111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.227648 (E_RNA) where: Base-Base interactions energy: -390.139 where: short stacking energy: -147.468 Base-Backbone interact. energy: -0.513 local terms energy: -137.575861 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -526.083710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.083710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.431505 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -142.153 Base-Backbone interact. energy: 2.210 local terms energy: -138.114605 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -37.589 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: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -484.762363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.762363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.043518 (E_RNA) where: Base-Base interactions energy: -358.132 where: short stacking energy: -138.905 Base-Backbone interact. energy: 0.309 local terms energy: -136.220595 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 9.281 (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: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -471.472721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.472721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.917506 (E_RNA) where: Base-Base interactions energy: -356.001 where: short stacking energy: -146.256 Base-Backbone interact. energy: 1.362 local terms energy: -127.279123 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -40.643 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -420.117738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.117738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.425622 (E_RNA) where: Base-Base interactions energy: -316.236 where: short stacking energy: -114.792 Base-Backbone interact. energy: -1.159 local terms energy: -109.030451 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -609.704761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.704761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.848056 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.000 local terms energy: -173.132881 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -603.570402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.570402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.015119 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.043 local terms energy: -164.311763 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.699 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -602.005798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.210130 (E_RNA) where: Base-Base interactions energy: -441.477 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.001 local terms energy: -160.732916 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -601.305360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.442390 (E_RNA) where: Base-Base interactions energy: -440.176 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.000 local terms energy: -161.469040 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -556.046361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.046361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.468054 (E_RNA) where: Base-Base interactions energy: -406.762 where: short stacking energy: -152.217 Base-Backbone interact. energy: 1.260 local terms energy: -150.966181 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -531.613332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.613332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.220613 (E_RNA) where: Base-Base interactions energy: -393.348 where: short stacking energy: -147.411 Base-Backbone interact. energy: 0.129 local terms energy: -139.001294 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -39.897 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -531.833016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.833016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.419073 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -150.715 Base-Backbone interact. energy: 1.423 local terms energy: -126.977108 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -40.774 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: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -476.196342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.196342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.637304 (E_RNA) where: Base-Base interactions energy: -358.620 where: short stacking energy: -137.375 Base-Backbone interact. energy: -0.826 local terms energy: -124.190932 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -437.855944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.855944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.086244 (E_RNA) where: Base-Base interactions energy: -325.820 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.701 local terms energy: -122.565945 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 11.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -460.687697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.687697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.824814 (E_RNA) where: Base-Base interactions energy: -337.098 where: short stacking energy: -129.354 Base-Backbone interact. energy: -0.163 local terms energy: -129.564066 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -607.096647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.096647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268483 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.001 local terms energy: -164.449723 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -608.044789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.044789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.253445 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.003 local terms energy: -172.669671 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -604.861429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.861429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.891461 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.000 local terms energy: -167.731736 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -595.553796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.647704 (E_RNA) where: Base-Base interactions energy: -436.119 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.124 local terms energy: -159.404813 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -49.702 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: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -551.729646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934355 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -153.207 Base-Backbone interact. energy: 4.240 local terms energy: -136.143834 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -43.104 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -527.422055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.422055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.258521 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -140.042 Base-Backbone interact. energy: 1.351 local terms energy: -141.358192 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -515.620986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.620986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.203685 (E_RNA) where: Base-Base interactions energy: -386.126 where: short stacking energy: -137.552 Base-Backbone interact. energy: 2.923 local terms energy: -133.001078 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -36.549 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -492.683471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.683471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.971259 (E_RNA) where: Base-Base interactions energy: -360.409 where: short stacking energy: -128.530 Base-Backbone interact. energy: -0.604 local terms energy: -134.958157 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -444.571698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.571698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.301858 (E_RNA) where: Base-Base interactions energy: -327.643 where: short stacking energy: -119.270 Base-Backbone interact. energy: -0.746 local terms energy: -125.912679 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 9.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -476.083762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.083762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.275433 (E_RNA) where: Base-Base interactions energy: -350.801 where: short stacking energy: -130.440 Base-Backbone interact. energy: -0.441 local terms energy: -132.032935 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 7.192 (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: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -611.033533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.033533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.354163 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.144 local terms energy: -173.889927 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -604.004063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429090 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.000 local terms energy: -165.273844 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -606.771342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.771342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.123774 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.000 local terms energy: -169.496006 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -596.671432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.671432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.824750 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -175.983 Base-Backbone interact. energy: -0.000 local terms energy: -154.306553 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -50.491 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: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -529.616038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.616038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.768150 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -146.573 Base-Backbone interact. energy: 1.766 local terms energy: -146.941827 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -556.644080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.644080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.290564 (E_RNA) where: Base-Base interactions energy: -415.424 where: short stacking energy: -155.266 Base-Backbone interact. energy: -2.025 local terms energy: -139.841391 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -45.609 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -521.970532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.970532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.877365 (E_RNA) where: Base-Base interactions energy: -388.611 where: short stacking energy: -136.885 Base-Backbone interact. energy: -0.173 local terms energy: -135.093295 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -510.060464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.060464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.247885 (E_RNA) where: Base-Base interactions energy: -382.665 where: short stacking energy: -141.085 Base-Backbone interact. energy: 0.491 local terms energy: -130.073279 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -469.286949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.286949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.333189 (E_RNA) where: Base-Base interactions energy: -346.426 where: short stacking energy: -123.031 Base-Backbone interact. energy: -0.730 local terms energy: -130.176656 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 8.046 (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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -435.592852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.592852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.695421 (E_RNA) where: Base-Base interactions energy: -320.692 where: short stacking energy: -122.334 Base-Backbone interact. energy: 0.769 local terms energy: -127.772222 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 12.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -610.155346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.155346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.339552 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -170.647 Base-Backbone interact. energy: 1.917 local terms energy: -169.538229 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -600.879586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.879586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072731 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.001 local terms energy: -166.739838 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -47.726 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: 49 Temperature: 1.000000 Total energy: -595.676162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.676162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158492 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -158.228116 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -602.420907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.420907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.491283 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.000 local terms energy: -167.615050 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -535.674500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.674500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.423065 (E_RNA) where: Base-Base interactions energy: -391.323 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.716 local terms energy: -144.384283 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -41.486 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: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -556.021073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.021073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.590536 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -156.022 Base-Backbone interact. energy: -1.363 local terms energy: -143.166121 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -520.516743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.990913 (E_RNA) where: Base-Base interactions energy: -389.879 where: short stacking energy: -148.334 Base-Backbone interact. energy: 4.094 local terms energy: -135.205568 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.901 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -487.223421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.223421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.966714 (E_RNA) where: Base-Base interactions energy: -354.773 where: short stacking energy: -135.384 Base-Backbone interact. energy: -1.195 local terms energy: -138.998027 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -510.339201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.339201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.393618 (E_RNA) where: Base-Base interactions energy: -381.189 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.698 local terms energy: -134.506364 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -391.843771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.843771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.209973 (E_RNA) where: Base-Base interactions energy: -298.719 where: short stacking energy: -111.476 Base-Backbone interact. energy: -0.898 local terms energy: -105.592588 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 13.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -611.787146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.787146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.001802 (E_RNA) where: Base-Base interactions energy: -449.935 where: short stacking energy: -176.171 Base-Backbone interact. energy: -0.003 local terms energy: -162.063345 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -53.105 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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -605.126945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.126945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.281753 (E_RNA) where: Base-Base interactions energy: -442.358 where: short stacking energy: -169.035 Base-Backbone interact. energy: 0.290 local terms energy: -163.416990 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -612.794169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.794169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.841255 (E_RNA) where: Base-Base interactions energy: -448.478 where: short stacking energy: -174.433 Base-Backbone interact. energy: -0.001 local terms energy: -164.362038 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -590.889045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.889045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062580 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.001 local terms energy: -155.564376 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -553.304665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.304665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951970 (E_RNA) where: Base-Base interactions energy: -410.535 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.152 local terms energy: -143.265305 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -43.098 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -539.018420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.018420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.428765 (E_RNA) where: Base-Base interactions energy: -394.743 where: short stacking energy: -152.061 Base-Backbone interact. energy: 2.722 local terms energy: -147.407034 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -508.098129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.098129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.331599 (E_RNA) where: Base-Base interactions energy: -380.834 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.853 local terms energy: -128.644156 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -508.113680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.113680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.280343 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -129.682 Base-Backbone interact. energy: -0.851 local terms energy: -135.703230 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -503.440039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.440039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.736422 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -130.550 Base-Backbone interact. energy: -0.409 local terms energy: -132.182971 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -411.415250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.415250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.759356 (E_RNA) where: Base-Base interactions energy: -300.203 where: short stacking energy: -110.120 Base-Backbone interact. energy: -0.856 local terms energy: -117.700234 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -615.026567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.026567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.193320 (E_RNA) where: Base-Base interactions energy: -450.601 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.156 local terms energy: -164.436185 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -605.498465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.498465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.637725 (E_RNA) where: Base-Base interactions energy: -443.717 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.004 local terms energy: -162.042632 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -601.514574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605038 (E_RNA) where: Base-Base interactions energy: -445.049 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.011 local terms energy: -156.545401 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -50.216 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: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -585.267192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439636 (E_RNA) where: Base-Base interactions energy: -433.901 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.093 local terms energy: -152.105996 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -557.767159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.767159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.981401 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.513 local terms energy: -142.381297 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -44.336 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -537.035526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.035526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.938415 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -144.590 Base-Backbone interact. energy: 0.014 local terms energy: -140.007899 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -493.774139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.774139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.137860 (E_RNA) where: Base-Base interactions energy: -370.240 where: short stacking energy: -138.737 Base-Backbone interact. energy: -1.071 local terms energy: -129.826877 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -504.458045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.458045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.995947 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -132.738 Base-Backbone interact. energy: -0.235 local terms energy: -131.880526 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -516.189664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.189664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.760238 (E_RNA) where: Base-Base interactions energy: -384.028 where: short stacking energy: -144.518 Base-Backbone interact. energy: -0.776 local terms energy: -131.956204 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -41.199 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -423.689248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.689248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.374430 (E_RNA) where: Base-Base interactions energy: -318.469 where: short stacking energy: -118.682 Base-Backbone interact. energy: -1.442 local terms energy: -112.463343 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 8.685 (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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -608.820555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.820555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.387981 (E_RNA) where: Base-Base interactions energy: -445.191 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.007 local terms energy: -164.190125 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -52.700 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: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -607.820091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.820091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.885384 (E_RNA) where: Base-Base interactions energy: -445.229 where: short stacking energy: -174.229 Base-Backbone interact. energy: -0.000 local terms energy: -162.655902 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.492 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: 52 Temperature: 1.000000 Total energy: -597.216736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.216736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.588967 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.007 local terms energy: -159.784419 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.372 (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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -582.207071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.416737 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -157.991518 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -547.948319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.948319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.048047 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.310 local terms energy: -141.781973 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -38.905 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: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -555.856850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.856850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.032295 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -156.047 Base-Backbone interact. energy: -1.112 local terms energy: -138.971404 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -43.296 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: 52 Temperature: 1.200000 Total energy: -521.051047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.051047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.677668 (E_RNA) where: Base-Base interactions energy: -397.496 where: short stacking energy: -138.171 Base-Backbone interact. energy: -0.445 local terms energy: -124.412963 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -500.615401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.615401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.272479 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.424 local terms energy: -128.002983 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -426.695365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.695365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.595823 (E_RNA) where: Base-Base interactions energy: -325.712 where: short stacking energy: -123.923 Base-Backbone interact. energy: -0.031 local terms energy: -115.395550 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 12.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.543 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -490.765462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.765462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.981726 (E_RNA) where: Base-Base interactions energy: -361.438 where: short stacking energy: -130.310 Base-Backbone interact. energy: 0.826 local terms energy: -131.369837 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -615.324748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.324748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.393112 (E_RNA) where: Base-Base interactions energy: -450.577 where: short stacking energy: -176.179 Base-Backbone interact. energy: -0.213 local terms energy: -164.603280 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -52.382 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -604.797214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.947575 (E_RNA) where: Base-Base interactions energy: -448.168 where: short stacking energy: -173.924 Base-Backbone interact. energy: -0.305 local terms energy: -156.474784 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.664 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: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -602.137327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.137327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.347394 (E_RNA) where: Base-Base interactions energy: -443.770 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.005 local terms energy: -158.572965 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.003 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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -544.573617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.573617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.271659 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -153.284 Base-Backbone interact. energy: 2.730 local terms energy: -144.865479 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -585.965630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.965630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119431 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.001 local terms energy: -145.343615 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -45.321 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -533.323953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.323953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.945042 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.042 local terms energy: -138.756213 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -546.835750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.835750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.150131 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.843 local terms energy: -141.573633 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -42.506 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -490.897083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.897083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.020451 (E_RNA) where: Base-Base interactions energy: -358.486 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.253 local terms energy: -134.281606 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -437.856728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.856728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.336480 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -116.165 Base-Backbone interact. energy: -1.922 local terms energy: -124.807124 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -495.142423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.142423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.105392 (E_RNA) where: Base-Base interactions energy: -372.805 where: short stacking energy: -129.851 Base-Backbone interact. energy: -1.295 local terms energy: -122.005469 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -610.426220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.426220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.559266 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.002 local terms energy: -165.404198 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -604.589287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.589287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.662016 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.156 local terms energy: -161.178643 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -51.957 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: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -594.135596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.261054 (E_RNA) where: Base-Base interactions energy: -440.321 where: short stacking energy: -170.140 Base-Backbone interact. energy: -0.001 local terms energy: -153.939881 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -48.635 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: 54 Temperature: 1.050000 Total energy: -552.455174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.455174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.959385 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -154.721 Base-Backbone interact. energy: 1.086 local terms energy: -140.296227 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -585.269005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663531 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.001 local terms energy: -150.101459 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.273 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -539.006553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.006553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.362554 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.225 local terms energy: -125.702461 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 2.356 (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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -557.250006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745268 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.693 local terms energy: -146.074650 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -44.215 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -479.632537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.632537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.434451 (E_RNA) where: Base-Base interactions energy: -358.823 where: short stacking energy: -136.677 Base-Backbone interact. energy: 0.972 local terms energy: -129.583307 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 7.802 (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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -505.278173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.278173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.466617 (E_RNA) where: Base-Base interactions energy: -376.624 where: short stacking energy: -134.031 Base-Backbone interact. energy: -1.371 local terms energy: -128.471944 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -37.839 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: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -434.641402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.641402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.657475 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -126.083 Base-Backbone interact. energy: -2.152 local terms energy: -113.476836 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -612.494261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.494261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.661448 (E_RNA) where: Base-Base interactions energy: -441.657 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.344 local terms energy: -170.815333 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -608.273477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.273477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.533668 (E_RNA) where: Base-Base interactions energy: -444.799 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.001 local terms energy: -163.733815 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -52.470 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -598.699809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.699809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.861158 (E_RNA) where: Base-Base interactions energy: -445.397 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.002 local terms energy: -153.461993 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -51.479 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -591.030989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.247960 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.000 local terms energy: -154.086844 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -535.783352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.861548 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.452 local terms energy: -151.907430 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 6.078 (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: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -554.867863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.867863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.148862 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -148.254 Base-Backbone interact. energy: -1.097 local terms energy: -143.392824 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -571.551239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.551239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.048711 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.002 local terms energy: -153.354949 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.712 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: 55 Temperature: 1.250000 Total energy: -503.576275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.576275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.146787 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -132.789 Base-Backbone interact. energy: 0.557 local terms energy: -136.324265 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -492.054042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.054042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.745844 (E_RNA) where: Base-Base interactions energy: -368.047 where: short stacking energy: -139.494 Base-Backbone interact. energy: 0.114 local terms energy: -127.812792 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -423.117642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.117642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.453416 (E_RNA) where: Base-Base interactions energy: -330.237 where: short stacking energy: -122.615 Base-Backbone interact. energy: 0.878 local terms energy: -103.094506 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 9.336 (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: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -614.996531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.996531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.090103 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.002 local terms energy: -170.723186 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -607.084244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.303075 (E_RNA) where: Base-Base interactions energy: -440.838 where: short stacking energy: -176.097 Base-Backbone interact. energy: -0.002 local terms energy: -166.463687 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.358 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -600.368000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754077 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.001 local terms energy: -159.973250 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.304 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -583.555222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.766516 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.001 local terms energy: -160.318389 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -561.784626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.027036 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.705 local terms energy: -143.971448 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -44.297 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -535.267687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.267687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843542 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -150.438 Base-Backbone interact. energy: 1.001 local terms energy: -141.981756 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -563.292141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.292141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.906462 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.000 local terms energy: -159.446585 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.025 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -523.304160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.304160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.533163 (E_RNA) where: Base-Base interactions energy: -385.348 where: short stacking energy: -142.500 Base-Backbone interact. energy: 1.615 local terms energy: -139.800420 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -40.191 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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -499.926051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.926051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.088991 (E_RNA) where: Base-Base interactions energy: -375.928 where: short stacking energy: -139.636 Base-Backbone interact. energy: -1.547 local terms energy: -126.613915 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 4.163 (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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -419.573965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.573965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.403869 (E_RNA) where: Base-Base interactions energy: -323.597 where: short stacking energy: -132.844 Base-Backbone interact. energy: -2.324 local terms energy: -101.483575 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 7.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -611.125442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.125442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.661172 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.001 local terms energy: -170.200799 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -597.907311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.907311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.150085 (E_RNA) where: Base-Base interactions energy: -447.130 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.002 local terms energy: -151.018418 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -605.119798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.119798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.418032 (E_RNA) where: Base-Base interactions energy: -440.891 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.001 local terms energy: -164.526262 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -594.394402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.394402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.692840 (E_RNA) where: Base-Base interactions energy: -439.295 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.001 local terms energy: -155.397614 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -51.453 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -562.658913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.658913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.147736 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.379 local terms energy: -146.421813 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -578.934968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.934968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494754 (E_RNA) where: Base-Base interactions energy: -429.507 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.743 local terms energy: -149.244094 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -47.534 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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -531.481513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.481513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.246594 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -143.388 Base-Backbone interact. energy: 1.089 local terms energy: -137.733842 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -534.707753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.707753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.246819 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.062 local terms energy: -132.401064 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -42.455 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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -516.401348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.401348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.617970 (E_RNA) where: Base-Base interactions energy: -387.817 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.356 local terms energy: -129.444506 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -419.529418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.529418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.791542 (E_RNA) where: Base-Base interactions energy: -314.266 where: short stacking energy: -109.344 Base-Backbone interact. energy: -0.934 local terms energy: -111.591828 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. 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: -605.178716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.178716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.501440 (E_RNA) where: Base-Base interactions energy: -446.693 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.001 local terms energy: -158.807607 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -595.261846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.261846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570593 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.165 local terms energy: -157.165610 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -602.684217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.902916 (E_RNA) where: Base-Base interactions energy: -444.687 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.001 local terms energy: -158.214948 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.020 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -593.035894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.126165 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.004 local terms energy: -157.116802 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.986 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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -590.681466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.681466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796717 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.001 local terms energy: -163.685858 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -50.623 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -556.978401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.978401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.334185 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.742 local terms energy: -137.383029 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -44.552 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -545.116265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.116265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559396 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -152.981 Base-Backbone interact. energy: 6.196 local terms energy: -140.134163 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -41.329 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: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -498.057792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.057792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.384905 (E_RNA) where: Base-Base interactions energy: -372.189 where: short stacking energy: -138.833 Base-Backbone interact. energy: -0.166 local terms energy: -131.030126 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -515.535100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.535100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.033624 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -150.451 Base-Backbone interact. energy: 0.886 local terms energy: -125.587516 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -37.775 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -430.975650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.975650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.754879 (E_RNA) where: Base-Base interactions energy: -317.646 where: short stacking energy: -121.589 Base-Backbone interact. energy: 1.620 local terms energy: -124.729192 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -609.573528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.573528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.857200 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.001 local terms energy: -162.841483 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -606.691975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.691975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.009763 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.001 local terms energy: -167.010639 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -604.180857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.180857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.529343 (E_RNA) where: Base-Base interactions energy: -442.032 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.576 local terms energy: -161.921086 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -592.563029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.695687 (E_RNA) where: Base-Base interactions energy: -439.333 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.043 local terms energy: -153.319543 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -582.092698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450254 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.003 local terms energy: -155.352895 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.302 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -554.734242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.734242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.337178 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.274 local terms energy: -143.805599 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -540.722300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.722300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.088374 (E_RNA) where: Base-Base interactions energy: -393.196 where: short stacking energy: -148.491 Base-Backbone interact. energy: -1.040 local terms energy: -146.852511 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -512.470091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.470091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.935739 (E_RNA) where: Base-Base interactions energy: -374.693 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.601 local terms energy: -138.642182 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -502.277455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.277455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.019798 (E_RNA) where: Base-Base interactions energy: -393.534 where: short stacking energy: -143.836 Base-Backbone interact. energy: 1.512 local terms energy: -110.997187 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -42.071 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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -436.731955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.731955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.780242 (E_RNA) where: Base-Base interactions energy: -325.502 where: short stacking energy: -117.607 Base-Backbone interact. energy: -1.037 local terms energy: -115.241300 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. 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: -607.664004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.664004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.749694 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.576 local terms energy: -168.936610 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.159 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -614.378465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.378465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.416217 (E_RNA) where: Base-Base interactions energy: -448.359 where: short stacking energy: -176.224 Base-Backbone interact. energy: -0.239 local terms energy: -165.818483 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.709 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: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -599.301835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.497843 (E_RNA) where: Base-Base interactions energy: -443.253 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.000 local terms energy: -158.475067 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -597.652724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.652724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.930273 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.000 local terms energy: -164.934390 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -566.835621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.835621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.900237 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.271 local terms energy: -147.817264 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -42.406 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -577.213487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.213487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.483402 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.001 local terms energy: -150.076542 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -531.492660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.492660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.638366 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.448 local terms energy: -124.116893 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -38.197 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -543.280572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.280572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.549418 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.030 local terms energy: -146.761307 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -46.126 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: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -508.563841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.563841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.240214 (E_RNA) where: Base-Base interactions energy: -370.794 where: short stacking energy: -141.983 Base-Backbone interact. energy: 1.466 local terms energy: -140.912431 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -465.378619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.378619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.630246 (E_RNA) where: Base-Base interactions energy: -353.140 where: short stacking energy: -126.346 Base-Backbone interact. energy: -0.954 local terms energy: -116.536157 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. 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: -609.658433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.658433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.243745 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.001 local terms energy: -168.178078 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -603.767288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.860569 (E_RNA) where: Base-Base interactions energy: -436.949 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.001 local terms energy: -166.982462 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -599.965852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.965852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.193554 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.001 local terms energy: -162.839753 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -51.749 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -590.117130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.117130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.336157 (E_RNA) where: Base-Base interactions energy: -429.743 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.000 local terms energy: -160.593084 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.226 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -563.741121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447511 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.237 local terms energy: -149.132529 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -580.359103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.359103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.496636 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.002 local terms energy: -146.258989 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -47.520 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -522.520408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.520408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102364 (E_RNA) where: Base-Base interactions energy: -389.870 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.312 local terms energy: -132.919983 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -512.027132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.027132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.398847 (E_RNA) where: Base-Base interactions energy: -387.176 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.198 local terms energy: -125.024761 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -531.701790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.268495 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.014 local terms energy: -134.848801 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -458.353313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.353313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.468870 (E_RNA) where: Base-Base interactions energy: -333.550 where: short stacking energy: -117.932 Base-Backbone interact. energy: 0.275 local terms energy: -130.193801 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -606.574614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.574614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.674380 (E_RNA) where: Base-Base interactions energy: -449.939 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.001 local terms energy: -156.907232 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.100 (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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -604.407407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.581846 (E_RNA) where: Base-Base interactions energy: -446.400 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.001 local terms energy: -158.180920 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -603.700178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.700178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.831028 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.003 local terms energy: -166.668548 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.872 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: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -584.050740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.636422 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.001 local terms energy: -160.169116 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -579.573665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.692123 (E_RNA) where: Base-Base interactions energy: -429.568 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.011 local terms energy: -150.113257 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -49.863 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -557.608186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921540 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.147 local terms energy: -145.735314 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -47.693 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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -508.726229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.726229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.742284 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -141.032 Base-Backbone interact. energy: 3.345 local terms energy: -134.453663 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -521.466278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.466278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.336625 (E_RNA) where: Base-Base interactions energy: -384.838 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.513 local terms energy: -137.985471 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 1.870 (S_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: -551.000120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.000120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.487977 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.019 local terms energy: -134.860429 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -48.891 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: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -455.282801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.282801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.732796 (E_RNA) where: Base-Base interactions energy: -346.629 where: short stacking energy: -127.981 Base-Backbone interact. energy: -0.971 local terms energy: -115.132413 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -605.641356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.641356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.684856 (E_RNA) where: Base-Base interactions energy: -445.063 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -160.621525 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -51.981 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -587.723992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.723992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.836819 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.176 local terms energy: -154.037996 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -595.369333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.369333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.488227 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.452834 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.712 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -589.104212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.104212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469888 (E_RNA) where: Base-Base interactions energy: -432.191 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.002 local terms energy: -157.561032 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -585.743850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.743850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840242 (E_RNA) where: Base-Base interactions energy: -435.773 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.004 local terms energy: -150.063209 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -561.992813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.239837 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.105 local terms energy: -140.993696 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -47.861 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: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -495.284369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.284369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.656083 (E_RNA) where: Base-Base interactions energy: -348.937 where: short stacking energy: -130.597 Base-Backbone interact. energy: 1.888 local terms energy: -150.607433 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -563.134306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.753891 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.017 local terms energy: -144.723898 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -493.158548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.158548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.272918 (E_RNA) where: Base-Base interactions energy: -366.315 where: short stacking energy: -130.389 Base-Backbone interact. energy: -0.550 local terms energy: -127.408208 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -472.842357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.842357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.468305 (E_RNA) where: Base-Base interactions energy: -343.299 where: short stacking energy: -127.195 Base-Backbone interact. energy: -1.269 local terms energy: -135.359496 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -612.215737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.215737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.498520 (E_RNA) where: Base-Base interactions energy: -441.766 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.000 local terms energy: -170.731922 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -606.777659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.777659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.990669 (E_RNA) where: Base-Base interactions energy: -445.934 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.001 local terms energy: -161.055834 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -603.542386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.542386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.578996 (E_RNA) where: Base-Base interactions energy: -444.333 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.003 local terms energy: -159.242568 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.156 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: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -592.692099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195817 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -162.873499 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -584.961776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.961776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343123 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.004 local terms energy: -153.656480 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -51.916 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -552.774065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.774065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.037068 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.107 local terms energy: -138.884830 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -559.125755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.125755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417301 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.014 local terms energy: -140.286803 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -503.326630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.326630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.122674 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -136.236 Base-Backbone interact. energy: 4.141 local terms energy: -129.587036 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -485.208097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.208097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.742367 (E_RNA) where: Base-Base interactions energy: -369.127 where: short stacking energy: -141.205 Base-Backbone interact. energy: -0.500 local terms energy: -121.301959 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -493.505885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.505885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030839 (E_RNA) where: Base-Base interactions energy: -367.913 where: short stacking energy: -135.115 Base-Backbone interact. energy: 1.341 local terms energy: -127.458324 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -39.326 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -608.882626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953651 (E_RNA) where: Base-Base interactions energy: -442.709 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.001 local terms energy: -166.244608 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.303 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: 65 Temperature: 0.950000 Total energy: -607.082794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.233065 (E_RNA) where: Base-Base interactions energy: -442.617 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.000 local terms energy: -165.189652 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -598.163803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.163803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.282134 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.001 local terms energy: -161.472340 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -51.046 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -598.609801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.609801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894460 (E_RNA) where: Base-Base interactions energy: -432.815 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.001 local terms energy: -166.078696 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -52.961 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -593.429678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.692875 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.001 local terms energy: -163.567729 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -559.695756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139490 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.002 local terms energy: -136.811394 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -565.609856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.609856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793837 (E_RNA) where: Base-Base interactions energy: -415.141 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.007 local terms energy: -150.645175 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -490.585318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.585318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.874424 (E_RNA) where: Base-Base interactions energy: -363.128 where: short stacking energy: -141.887 Base-Backbone interact. energy: 1.746 local terms energy: -134.492927 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -500.006216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.006216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.952758 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -140.384 Base-Backbone interact. energy: 4.429 local terms energy: -127.081295 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 4.947 (S_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: 65 Temperature: 1.350000 Total energy: -490.846716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.846716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.948384 (E_RNA) where: Base-Base interactions energy: -372.703 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.658 local terms energy: -118.586979 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -611.049043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.049043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.604057 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -176.910 Base-Backbone interact. energy: -0.003 local terms energy: -165.941876 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -597.248608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.248608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503082 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.001 local terms energy: -168.899299 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -598.154181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.263051 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.002 local terms energy: -171.856340 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.473 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: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -582.224797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.224797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.086343 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.001 local terms energy: -157.486123 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -584.240216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455557 (E_RNA) where: Base-Base interactions energy: -438.046 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.122 local terms energy: -146.287206 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -572.649881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.757160 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.002 local terms energy: -148.626942 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.735 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -563.479645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.479645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.116943 (E_RNA) where: Base-Base interactions energy: -419.050 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.004 local terms energy: -147.279598 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -470.334835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.334835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.559062 (E_RNA) where: Base-Base interactions energy: -349.158 where: short stacking energy: -131.545 Base-Backbone interact. energy: -0.904 local terms energy: -126.497385 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -506.951765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.951765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.664483 (E_RNA) where: Base-Base interactions energy: -374.975 where: short stacking energy: -139.341 Base-Backbone interact. energy: 1.551 local terms energy: -136.241012 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -483.274201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.274201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.060101 (E_RNA) where: Base-Base interactions energy: -365.492 where: short stacking energy: -135.351 Base-Backbone interact. energy: -0.394 local terms energy: -119.174993 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -602.931418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.931418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.302187 (E_RNA) where: Base-Base interactions energy: -447.965 where: short stacking energy: -176.156 Base-Backbone interact. energy: -0.001 local terms energy: -155.335948 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -51.227 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: 67 Temperature: 0.950000 Total energy: -604.142800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.142800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.333576 (E_RNA) where: Base-Base interactions energy: -442.418 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.000 local terms energy: -162.197120 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -590.891402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.891402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.185620 (E_RNA) where: Base-Base interactions energy: -446.694 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.001 local terms energy: -144.491398 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -49.461 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: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -598.727296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.727296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815007 (E_RNA) where: Base-Base interactions energy: -441.547 where: short stacking energy: -174.029 Base-Backbone interact. energy: -0.291 local terms energy: -156.977456 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.725 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -572.841617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.841617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.044369 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.041 local terms energy: -141.572604 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -576.474985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.474985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.757110 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.044 local terms energy: -142.087335 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -569.136867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411117 (E_RNA) where: Base-Base interactions energy: -414.097 where: short stacking energy: -159.169 Base-Backbone interact. energy: 0.187 local terms energy: -155.500900 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -50.561 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: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -519.766199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.766199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.610433 (E_RNA) where: Base-Base interactions energy: -387.453 where: short stacking energy: -135.705 Base-Backbone interact. energy: 1.569 local terms energy: -135.726426 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -470.679301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.679301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.930959 (E_RNA) where: Base-Base interactions energy: -351.213 where: short stacking energy: -130.902 Base-Backbone interact. energy: -1.053 local terms energy: -122.665414 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -490.619733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.619733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.611041 (E_RNA) where: Base-Base interactions energy: -358.602 where: short stacking energy: -135.530 Base-Backbone interact. energy: 2.023 local terms energy: -135.031574 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -604.126323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.126323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.255922 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.000 local terms energy: -164.258870 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -602.078451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.338905 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.031 local terms energy: -165.139247 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -52.866 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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -600.767084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.767084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.087834 (E_RNA) where: Base-Base interactions energy: -441.040 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.004 local terms energy: -160.955415 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -579.531216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.531216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.749608 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.001 local terms energy: -150.433245 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.774 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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -590.120446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.120446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.299528 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.239 local terms energy: -150.051936 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -51.133 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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -575.335914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.335914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.736296 (E_RNA) where: Base-Base interactions energy: -427.732 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.001 local terms energy: -148.003549 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -46.604 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: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -577.327129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504592 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.001 local terms energy: -153.705439 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.651 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: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -501.092902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.092902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.097578 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.274 local terms energy: -121.093044 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -497.567719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.567719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.382121 (E_RNA) where: Base-Base interactions energy: -359.675 where: short stacking energy: -135.396 Base-Backbone interact. energy: 1.129 local terms energy: -140.836332 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -451.536044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.536044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.905546 (E_RNA) where: Base-Base interactions energy: -340.479 where: short stacking energy: -126.848 Base-Backbone interact. energy: 9.842 local terms energy: -125.268724 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.881222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.881222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151048 (E_RNA) where: Base-Base interactions energy: -444.917 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.001 local terms energy: -165.200973 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -597.772642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.772642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.936604 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.003 local terms energy: -158.152583 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -49.430 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: 69 Temperature: 1.000000 Total energy: -597.330544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.330544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416521 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.211 local terms energy: -160.561137 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -593.735366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.870940 (E_RNA) where: Base-Base interactions energy: -437.338 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.002 local terms energy: -156.530521 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.431 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -572.460858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752821 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.284 local terms energy: -147.204777 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -46.805 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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -579.688215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.688215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976415 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.001 local terms energy: -152.467066 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -562.891927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.891927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.310555 (E_RNA) where: Base-Base interactions energy: -425.147 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.011 local terms energy: -138.153068 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -47.699 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: 69 Temperature: 1.250000 Total energy: -505.953267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.616500 (E_RNA) where: Base-Base interactions energy: -368.306 where: short stacking energy: -137.517 Base-Backbone interact. energy: 0.942 local terms energy: -139.252871 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -472.047672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.047672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.078969 (E_RNA) where: Base-Base interactions energy: -350.793 where: short stacking energy: -125.120 Base-Backbone interact. energy: 0.354 local terms energy: -125.639766 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -456.467849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.467849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.249842 (E_RNA) where: Base-Base interactions energy: -348.235 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.964 local terms energy: -114.051390 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -613.744931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.744931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.065929 (E_RNA) where: Base-Base interactions energy: -451.188 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.005 local terms energy: -163.705874 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -601.529169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.618165 (E_RNA) where: Base-Base interactions energy: -442.062 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.001 local terms energy: -159.555760 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -51.806 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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -596.823653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.823653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.046976 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.001 local terms energy: -153.717234 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -598.707039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.707039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.930062 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.004 local terms energy: -171.627166 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -590.249236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.249236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.626678 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.003 local terms energy: -158.284104 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -576.996708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.996708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.243561 (E_RNA) where: Base-Base interactions energy: -426.171 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.158 local terms energy: -150.914543 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.419 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: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -566.329020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.329020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826906 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.001 local terms energy: -137.037742 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -524.785090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.785090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.406517 (E_RNA) where: Base-Base interactions energy: -394.125 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.491 local terms energy: -130.790301 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -488.765784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.765784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.462242 (E_RNA) where: Base-Base interactions energy: -365.081 where: short stacking energy: -134.354 Base-Backbone interact. energy: -1.329 local terms energy: -128.052292 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -459.252791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.252791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.264712 (E_RNA) where: Base-Base interactions energy: -332.475 where: short stacking energy: -125.838 Base-Backbone interact. energy: 1.679 local terms energy: -132.468784 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -609.883421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.883421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.983418 (E_RNA) where: Base-Base interactions energy: -441.107 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.001 local terms energy: -168.875530 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -51.248 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: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -604.626736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.626736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.756813 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.158 local terms energy: -165.797530 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -596.486384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681427 (E_RNA) where: Base-Base interactions energy: -440.582 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.044 local terms energy: -156.055153 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -593.712160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.712160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.857190 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.044 local terms energy: -155.984740 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.565 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -581.595999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.595999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.164664 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.001 local terms energy: -155.362467 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -574.515720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.930138 (E_RNA) where: Base-Base interactions energy: -425.960 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.042 local terms energy: -149.540172 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -576.907772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.907772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229745 (E_RNA) where: Base-Base interactions energy: -418.632 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.004 local terms energy: -158.593510 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.407 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: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -517.178868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.178868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.803876 (E_RNA) where: Base-Base interactions energy: -376.711 where: short stacking energy: -140.762 Base-Backbone interact. energy: -0.013 local terms energy: -141.079669 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -38.061 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: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -506.784665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.784665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.145642 (E_RNA) where: Base-Base interactions energy: -374.597 where: short stacking energy: -139.124 Base-Backbone interact. energy: 1.234 local terms energy: -136.782083 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -479.596629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.596629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.716609 (E_RNA) where: Base-Base interactions energy: -379.228 where: short stacking energy: -145.029 Base-Backbone interact. energy: 4.642 local terms energy: -110.130287 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 5.120 (S_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: 72 Temperature: 0.900000 Total energy: -608.952849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.952849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.230927 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.046 local terms energy: -167.735704 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -604.329320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.329320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.522554 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.502 local terms energy: -168.214567 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -594.470701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.470701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952668 (E_RNA) where: Base-Base interactions energy: -435.464 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.001 local terms energy: -159.487683 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -589.783421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099646 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.002 local terms energy: -162.378707 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -50.110 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: 72 Temperature: 1.100000 Total energy: -583.111925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.111925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.250499 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.002 local terms energy: -148.810643 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.862 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -575.730682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.730682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068975 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.002 local terms energy: -151.071876 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -565.302294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.580461 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.042 local terms energy: -154.338707 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -46.957 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: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -510.432198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.767402 (E_RNA) where: Base-Base interactions energy: -386.926 where: short stacking energy: -141.111 Base-Backbone interact. energy: -0.242 local terms energy: -123.599726 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -500.218116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.218116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.328660 (E_RNA) where: Base-Base interactions energy: -374.364 where: short stacking energy: -142.475 Base-Backbone interact. energy: -0.786 local terms energy: -128.179149 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -468.856528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.856528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.264421 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.668 local terms energy: -121.384823 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -610.539486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.539486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.791074 (E_RNA) where: Base-Base interactions energy: -442.528 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.004 local terms energy: -168.561573 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -605.777854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.777854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.787976 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.011 local terms energy: -164.966465 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -52.812 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -594.695312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.695312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809224 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.002 local terms energy: -149.829559 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.215 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -592.363636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.363636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896062 (E_RNA) where: Base-Base interactions energy: -440.734 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.001 local terms energy: -152.161870 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -591.926452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.040186 (E_RNA) where: Base-Base interactions energy: -434.456 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.198 local terms energy: -157.385705 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -571.882183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124477 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.001 local terms energy: -134.581813 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -46.431 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: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -574.170233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.170233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.844958 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.675 local terms energy: -163.327019 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -492.960923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.960923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.648321 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -139.731 Base-Backbone interact. energy: 4.634 local terms energy: -127.990645 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -512.494250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.494250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.299754 (E_RNA) where: Base-Base interactions energy: -378.979 where: short stacking energy: -134.128 Base-Backbone interact. energy: 0.887 local terms energy: -135.208488 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -36.379 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -449.655659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.655659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.102615 (E_RNA) where: Base-Base interactions energy: -322.248 where: short stacking energy: -118.556 Base-Backbone interact. energy: -0.694 local terms energy: -134.160169 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -615.717610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.717610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.933093 (E_RNA) where: Base-Base interactions energy: -449.230 where: short stacking energy: -178.462 Base-Backbone interact. energy: -0.004 local terms energy: -166.699611 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -51.499 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -595.153571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.153571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898225 (E_RNA) where: Base-Base interactions energy: -436.070 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.008 local terms energy: -159.820380 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -605.199835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.199835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.364891 (E_RNA) where: Base-Base interactions energy: -437.572 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.001 local terms energy: -167.791368 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -587.404988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747798 (E_RNA) where: Base-Base interactions energy: -436.975 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.001 local terms energy: -151.175619 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -578.708757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.708757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865042 (E_RNA) where: Base-Base interactions energy: -436.253 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.001 local terms energy: -142.611375 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.018 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: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -584.708797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.998036 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.002 local terms energy: -160.962789 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -566.502255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.502255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820286 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.005 local terms energy: -140.750364 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -505.699008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.699008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.632533 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -139.026 Base-Backbone interact. energy: 0.691 local terms energy: -128.320945 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -505.159670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.159670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.307147 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -139.941 Base-Backbone interact. energy: 3.253 local terms energy: -131.905817 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -452.048352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.048352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.685822 (E_RNA) where: Base-Base interactions energy: -347.798 where: short stacking energy: -131.842 Base-Backbone interact. energy: 0.534 local terms energy: -112.123112 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -613.609988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.609988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.230679 (E_RNA) where: Base-Base interactions energy: -439.911 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.000 local terms energy: -174.319107 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -50.455 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: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -609.025417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.025417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.115430 (E_RNA) where: Base-Base interactions energy: -445.558 where: short stacking energy: -175.145 Base-Backbone interact. energy: -0.001 local terms energy: -163.557061 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -50.679 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -599.381586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.731388 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.001 local terms energy: -165.254890 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -52.024 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -587.176297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.176297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350079 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.043 local terms energy: -153.587835 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.041 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: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -579.801439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.801439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211498 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -165.971 Base-Backbone interact. energy: 0.106 local terms energy: -152.463137 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -576.865869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.937131 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.002 local terms energy: -157.193320 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -46.226 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: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -558.751625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.751625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285247 (E_RNA) where: Base-Base interactions energy: -419.295 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.002 local terms energy: -140.586905 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -512.561665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.561665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.687416 (E_RNA) where: Base-Base interactions energy: -383.363 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.070 local terms energy: -130.254043 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -496.280832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.280832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.947539 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -135.798 Base-Backbone interact. energy: 0.111 local terms energy: -124.070149 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -461.981586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.981586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.571990 (E_RNA) where: Base-Base interactions energy: -340.121 where: short stacking energy: -128.535 Base-Backbone interact. energy: -0.439 local terms energy: -128.526293 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -607.615794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.615794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.792445 (E_RNA) where: Base-Base interactions energy: -443.727 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.239 local terms energy: -163.826853 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -47.942 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: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -608.941873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.941873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.278830 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.001 local terms energy: -167.461801 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -598.230349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.230349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336977 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.003 local terms energy: -157.956027 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -588.460030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575107 (E_RNA) where: Base-Base interactions energy: -433.806 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.078 local terms energy: -154.812800 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.115 (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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -579.345418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477783 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.001 local terms energy: -148.791614 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.374 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -574.547209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.819619 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.004 local terms energy: -149.395015 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -555.086697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.086697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.204085 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -152.395 Base-Backbone interact. energy: 0.023 local terms energy: -144.424518 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -518.738805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.738805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.626985 (E_RNA) where: Base-Base interactions energy: -374.874 where: short stacking energy: -139.701 Base-Backbone interact. energy: 0.536 local terms energy: -145.288810 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -494.112011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.112011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.445525 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -140.532 Base-Backbone interact. energy: -1.163 local terms energy: -116.974852 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -524.245905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.063713 (E_RNA) where: Base-Base interactions energy: -395.077 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.006 local terms energy: -131.492593 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -609.027476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.027476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.216434 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.001 local terms energy: -167.601123 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -50.018 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: 77 Temperature: 0.950000 Total energy: -609.619326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.619326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.753423 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.122 local terms energy: -168.131343 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -603.149747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253159 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.001 local terms energy: -160.234503 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -48.218 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -587.761744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896273 (E_RNA) where: Base-Base interactions energy: -434.735 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -153.160207 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -582.899749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.899749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617652 (E_RNA) where: Base-Base interactions energy: -430.757 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.002 local terms energy: -153.195157 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -569.818125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.818125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.065727 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.017 local terms energy: -143.780241 where: bonds (distance) C4'-P energy: -9.545 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -563.448221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.448221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.708323 (E_RNA) where: Base-Base interactions energy: -416.229 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.006 local terms energy: -147.477080 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -515.851971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.851971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.966862 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -137.010 Base-Backbone interact. energy: 0.170 local terms energy: -137.803011 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -502.758448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.758448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.898187 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -145.303 Base-Backbone interact. energy: -1.384 local terms energy: -125.777611 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -534.777851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.777851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.435686 (E_RNA) where: Base-Base interactions energy: -398.061 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.001 local terms energy: -137.508427 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -610.487286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.487286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.662740 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.041 local terms energy: -168.608685 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -50.955 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: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -609.404355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.404355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.630766 (E_RNA) where: Base-Base interactions energy: -445.249 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.001 local terms energy: -164.380588 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -586.828658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.828658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162965 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -165.548 Base-Backbone interact. energy: -0.005 local terms energy: -152.207059 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -45.861 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: 78 Temperature: 1.050000 Total energy: -588.317547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.317547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691400 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.000 local terms energy: -168.993028 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.058 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -576.320681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.320681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.583439 (E_RNA) where: Base-Base interactions energy: -426.516 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.004 local terms energy: -152.208133 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -572.567667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.038290 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.017 local terms energy: -149.563261 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.595 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: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -494.801054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.801054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.997396 (E_RNA) where: Base-Base interactions energy: -375.632 where: short stacking energy: -129.953 Base-Backbone interact. energy: 0.458 local terms energy: -119.823628 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -35.972 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: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -565.079385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.397846 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -158.052 Base-Backbone interact. energy: -0.001 local terms energy: -153.779913 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -539.518363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.518363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.765903 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.166 local terms energy: -122.776262 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -47.449 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: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -499.017447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.017447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.035470 (E_RNA) where: Base-Base interactions energy: -375.382 where: short stacking energy: -136.430 Base-Backbone interact. energy: 0.085 local terms energy: -124.738459 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -36.609 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -610.640166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.640166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.689700 (E_RNA) where: Base-Base interactions energy: -447.103 where: short stacking energy: -177.295 Base-Backbone interact. energy: -0.001 local terms energy: -163.585332 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.559 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: 79 Temperature: 0.950000 Total energy: -592.789436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.789436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.101845 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.023 local terms energy: -157.626083 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -600.834415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.834415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.955864 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.000 local terms energy: -164.301906 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.527 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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -579.325811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.325811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.817143 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.157 local terms energy: -159.607410 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -585.887419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.887419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110168 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.001 local terms energy: -154.715731 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -577.463741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.463741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.130637 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.003 local terms energy: -155.457587 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -517.482529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.482529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.377988 (E_RNA) where: Base-Base interactions energy: -381.225 where: short stacking energy: -143.544 Base-Backbone interact. energy: 1.521 local terms energy: -142.674653 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -544.338165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.338165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035482 (E_RNA) where: Base-Base interactions energy: -407.765 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.005 local terms energy: -137.266001 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -568.488658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142743 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.475 local terms energy: -147.710932 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -482.975637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.975637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.336167 (E_RNA) where: Base-Base interactions energy: -356.329 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.222 local terms energy: -130.785634 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -605.588245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.588245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.037421 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.122 local terms energy: -165.188891 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -589.967897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.222887 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.139 local terms energy: -157.571472 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -47.311 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: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -591.500059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.500059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695654 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.004 local terms energy: -157.232252 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -594.778376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903568 (E_RNA) where: Base-Base interactions energy: -440.193 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.469 local terms energy: -154.241350 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.536 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: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -580.349825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684421 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.001 local terms energy: -155.322258 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -46.841 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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -576.441134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.517171 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.001 local terms energy: -143.557002 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -48.192 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -536.118019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.118019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.663591 (E_RNA) where: Base-Base interactions energy: -398.083 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.007 local terms energy: -138.668796 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -531.303272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.303272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.619705 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -143.810 Base-Backbone interact. energy: 1.517 local terms energy: -135.430940 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -558.976721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.976721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.535178 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.711 local terms energy: -142.383824 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -49.032 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -487.351656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.351656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.708572 (E_RNA) where: Base-Base interactions energy: -347.137 where: short stacking energy: -127.236 Base-Backbone interact. energy: 1.796 local terms energy: -146.367560 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 4.357 (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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -613.605145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.605145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.968908 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.042 local terms energy: -172.844553 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -51.538 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -600.298713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.298713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532431 (E_RNA) where: Base-Base interactions energy: -439.615 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.009 local terms energy: -160.908940 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.001 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: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -591.901600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.901600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.919831 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.000 local terms energy: -162.093868 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -593.546918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.546918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.858886 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.002 local terms energy: -160.279784 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -586.336123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.336123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.651340 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.001 local terms energy: -159.918850 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.624 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -578.721792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.721792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.961366 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.048 local terms energy: -150.202280 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -543.428913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.428913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.773525 (E_RNA) where: Base-Base interactions energy: -409.220 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.143 local terms energy: -134.410546 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -45.409 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: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -509.106310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.106310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.960714 (E_RNA) where: Base-Base interactions energy: -363.066 where: short stacking energy: -139.173 Base-Backbone interact. energy: -0.964 local terms energy: -148.931444 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -551.812820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.812820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.351756 (E_RNA) where: Base-Base interactions energy: -415.525 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.002 local terms energy: -136.824829 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -48.303 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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -478.406281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.406281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.230907 (E_RNA) where: Base-Base interactions energy: -361.718 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.823 local terms energy: -116.689915 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -616.513017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.513017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.602918 (E_RNA) where: Base-Base interactions energy: -439.721 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.000 local terms energy: -176.881539 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.519 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -613.903731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.903731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.972932 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.002 local terms energy: -170.954018 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -52.855 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -606.323786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.323786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.582382 (E_RNA) where: Base-Base interactions energy: -444.991 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.000 local terms energy: -161.591124 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -579.497540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.497540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593802 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.001 local terms energy: -151.863833 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -595.221094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.221094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348652 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.002 local terms energy: -163.654787 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -583.909990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.909990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.985661 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.001 local terms energy: -154.360199 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -544.863074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.863074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560496 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.066 local terms energy: -141.563224 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -498.159541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.159541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026036 (E_RNA) where: Base-Base interactions energy: -368.932 where: short stacking energy: -138.291 Base-Backbone interact. energy: -1.217 local terms energy: -128.876480 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -564.360742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.360742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737143 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.015 local terms energy: -149.802985 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.257 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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -479.695474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.695474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.814844 (E_RNA) where: Base-Base interactions energy: -357.478 where: short stacking energy: -129.506 Base-Backbone interact. energy: -0.964 local terms energy: -122.372775 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -613.542877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.542877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.736304 (E_RNA) where: Base-Base interactions energy: -444.297 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.023 local terms energy: -169.417153 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -603.493028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.968570 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.001 local terms energy: -164.363072 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -605.893238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.893238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.109161 (E_RNA) where: Base-Base interactions energy: -444.531 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.000 local terms energy: -161.578530 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.144 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: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -586.045804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.294479 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.280 local terms energy: -149.913565 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -589.202541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.202541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.511798 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.005 local terms energy: -155.855932 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -577.467549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953874 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.003 local terms energy: -149.002376 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -541.250179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.539578 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -154.365 Base-Backbone interact. energy: 0.534 local terms energy: -131.769670 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -43.433 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -568.350157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.350157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.509501 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.001 local terms energy: -148.073538 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -496.099287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.099287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.993977 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -143.397 Base-Backbone interact. energy: 0.948 local terms energy: -123.667077 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -477.717140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.717140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.193931 (E_RNA) where: Base-Base interactions energy: -363.854 where: short stacking energy: -132.964 Base-Backbone interact. energy: 0.193 local terms energy: -119.532867 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -611.102351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.102351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.163832 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -174.575 Base-Backbone interact. energy: -0.000 local terms energy: -166.846765 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -596.386746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.386746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847192 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.002 local terms energy: -160.878245 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -47.873 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: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -599.362228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.362228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681395 (E_RNA) where: Base-Base interactions energy: -444.392 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.002 local terms energy: -155.287064 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.722 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: 84 Temperature: 1.050000 Total energy: -591.517374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.681638 (E_RNA) where: Base-Base interactions energy: -439.370 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.280 local terms energy: -152.460486 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -579.188517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.244833 (E_RNA) where: Base-Base interactions energy: -423.001 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.002 local terms energy: -156.241282 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -48.887 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -571.279757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.603783 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.003 local terms energy: -154.289778 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -570.358746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.358746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.486091 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.013 local terms energy: -150.326129 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.746 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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -521.730381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.730381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.984927 (E_RNA) where: Base-Base interactions energy: -389.401 where: short stacking energy: -144.762 Base-Backbone interact. energy: -0.083 local terms energy: -132.501368 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -42.503 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -484.958481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.958481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.567485 (E_RNA) where: Base-Base interactions energy: -362.818 where: short stacking energy: -133.140 Base-Backbone interact. energy: 1.694 local terms energy: -124.444209 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -478.390151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.390151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.707514 (E_RNA) where: Base-Base interactions energy: -361.530 where: short stacking energy: -130.523 Base-Backbone interact. energy: 3.138 local terms energy: -123.315384 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -604.407130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.643914 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.291 local terms energy: -164.679556 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -51.331 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -598.065023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.065023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158171 (E_RNA) where: Base-Base interactions energy: -448.427 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.000 local terms energy: -149.730612 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.906 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: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -592.725764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.725764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.882566 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.004 local terms energy: -152.560158 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.720 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: 85 Temperature: 1.050000 Total energy: -582.186166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.186166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583786 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.006 local terms energy: -152.951025 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.742 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -586.163018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.163018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504856 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.043 local terms energy: -152.622286 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -577.171491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.171491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.487490 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.002 local terms energy: -148.516532 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -50.774 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -572.638176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.638176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975171 (E_RNA) where: Base-Base interactions energy: -418.003 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.001 local terms energy: -154.971281 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -487.198915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.198915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.732548 (E_RNA) where: Base-Base interactions energy: -372.248 where: short stacking energy: -135.922 Base-Backbone interact. energy: 0.591 local terms energy: -120.075021 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 4.534 (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: 85 Temperature: 1.300000 Total energy: -524.836531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.836531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.616672 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.004 local terms energy: -135.391074 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -43.197 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: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -485.159635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.159635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.526274 (E_RNA) where: Base-Base interactions energy: -373.553 where: short stacking energy: -139.011 Base-Backbone interact. energy: 3.313 local terms energy: -121.286131 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -599.132270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.132270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.724648 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.042 local terms energy: -165.194127 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.249 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: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -606.654824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.654824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846191 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.002 local terms energy: -166.795131 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.011 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -591.421453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.421453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.756146 (E_RNA) where: Base-Base interactions energy: -433.727 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.000 local terms energy: -158.159239 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -586.992802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.992802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.106154 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.002 local terms energy: -154.455581 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -49.742 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -591.168857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.168857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.480193 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.001 local terms energy: -159.748096 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.934 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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -573.014013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.014013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.510894 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.006 local terms energy: -153.504421 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -48.372 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: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -574.263475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.263475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.744835 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.002 local terms energy: -159.615819 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -49.078 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: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -491.253170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.253170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.313971 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -136.604 Base-Backbone interact. energy: 1.816 local terms energy: -126.718361 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -493.241774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.241774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.821345 (E_RNA) where: Base-Base interactions energy: -363.758 where: short stacking energy: -133.131 Base-Backbone interact. energy: -0.970 local terms energy: -130.092781 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -515.976419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.976419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.099648 (E_RNA) where: Base-Base interactions energy: -383.366 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.257 local terms energy: -133.476844 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -46.082 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: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -605.628402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.628402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675748 (E_RNA) where: Base-Base interactions energy: -446.258 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.289 local terms energy: -159.128923 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -596.551797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.551797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.011562 (E_RNA) where: Base-Base interactions energy: -437.819 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.211 local terms energy: -158.982024 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -47.213 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -595.089953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.089953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520391 (E_RNA) where: Base-Base interactions energy: -428.998 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.002 local terms energy: -166.520871 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.258 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: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -594.643853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.643853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030974 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -169.082 Base-Backbone interact. energy: 0.781 local terms energy: -160.364926 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -578.258175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.476420 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.001 local terms energy: -156.912362 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.363 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: 87 Temperature: 1.150000 Total energy: -587.728653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.728653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953924 (E_RNA) where: Base-Base interactions energy: -430.951 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.003 local terms energy: -157.000568 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -51.797 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: 87 Temperature: 1.200000 Total energy: -567.495632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.495632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727861 (E_RNA) where: Base-Base interactions energy: -422.098 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.044 local terms energy: -145.586138 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -49.860 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -512.922751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.850322 (E_RNA) where: Base-Base interactions energy: -381.636 where: short stacking energy: -141.718 Base-Backbone interact. energy: -0.932 local terms energy: -131.282050 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -40.310 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: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -502.970302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.970302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.642679 (E_RNA) where: Base-Base interactions energy: -380.740 where: short stacking energy: -134.806 Base-Backbone interact. energy: 2.592 local terms energy: -125.494950 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -35.891 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -514.747842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.747842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.334931 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.009 local terms energy: -132.931589 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -45.981 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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -601.465632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.465632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853471 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.158 local terms energy: -162.419191 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -595.549635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.549635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624785 (E_RNA) where: Base-Base interactions energy: -425.458 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.160 local terms energy: -170.006981 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -607.855953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.855953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.115782 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.000 local terms energy: -168.115922 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -593.524083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.524083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891832 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.002 local terms energy: -159.652835 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.013 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: 88 Temperature: 1.100000 Total energy: -590.921078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.205089 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.002 local terms energy: -157.627042 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -562.572150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.041693 (E_RNA) where: Base-Base interactions energy: -421.663 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.022 local terms energy: -141.357467 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -47.659 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: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -570.018998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.018998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.147337 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.006 local terms energy: -140.309662 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -49.684 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -518.066464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.066464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.284989 (E_RNA) where: Base-Base interactions energy: -385.883 where: short stacking energy: -144.460 Base-Backbone interact. energy: -0.196 local terms energy: -133.205849 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -521.916233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.916233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.146561 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.023 local terms energy: -135.983986 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -42.732 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: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -480.032724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.032724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.202163 (E_RNA) where: Base-Base interactions energy: -362.878 where: short stacking energy: -135.416 Base-Backbone interact. energy: 1.753 local terms energy: -120.077068 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -607.806356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.806356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.846454 (E_RNA) where: Base-Base interactions energy: -450.519 where: short stacking energy: -175.987 Base-Backbone interact. energy: -0.002 local terms energy: -157.326002 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -48.675 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: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -607.926992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.926992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.120022 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.013 local terms energy: -169.838170 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -52.694 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: 89 Temperature: 1.000000 Total energy: -592.059200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188545 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -172.272 Base-Backbone interact. energy: -0.003 local terms energy: -156.133776 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -601.049415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.049415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.747704 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -172.636 Base-Backbone interact. energy: -0.001 local terms energy: -164.174628 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -589.828498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.828498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.101595 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.006 local terms energy: -159.233303 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -51.592 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: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -575.144600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290636 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.008 local terms energy: -146.884744 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -48.554 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -563.978009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.978009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.339815 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.243 local terms energy: -143.263852 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.224 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: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -514.448503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.448503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.811495 (E_RNA) where: Base-Base interactions energy: -389.393 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.041 local terms energy: -130.377496 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 5.363 (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: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -484.098379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.098379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.595792 (E_RNA) where: Base-Base interactions energy: -366.113 where: short stacking energy: -135.850 Base-Backbone interact. energy: -0.160 local terms energy: -121.323461 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -35.518 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: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -489.568273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.568273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.554033 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -143.929 Base-Backbone interact. energy: 0.751 local terms energy: -115.333019 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -612.631184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.781505 (E_RNA) where: Base-Base interactions energy: -448.290 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.044 local terms energy: -164.446886 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.334 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: 90 Temperature: 0.950000 Total energy: -589.895587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.080570 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.007 local terms energy: -159.191778 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -48.893 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: 90 Temperature: 1.000000 Total energy: -603.024017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.024017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.045420 (E_RNA) where: Base-Base interactions energy: -440.879 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.001 local terms energy: -162.637145 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -592.412985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.412985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.837487 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.001 local terms energy: -163.560572 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.888 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: 90 Temperature: 1.100000 Total energy: -591.030098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450229 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.000 local terms energy: -155.137862 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -51.941 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: 90 Temperature: 1.150000 Total energy: -571.685853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.953950 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.001 local terms energy: -146.369431 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -569.445069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643119 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.001 local terms energy: -154.324811 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.557 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -513.963397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.963397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.407350 (E_RNA) where: Base-Base interactions energy: -377.512 where: short stacking energy: -134.574 Base-Backbone interact. energy: 0.122 local terms energy: -137.016506 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -38.284 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: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -486.294960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.294960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.595402 (E_RNA) where: Base-Base interactions energy: -372.244 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.123 local terms energy: -119.228028 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -479.927552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.927552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.862717 (E_RNA) where: Base-Base interactions energy: -365.556 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.283 local terms energy: -116.023947 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -608.792156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.074404 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.066 local terms energy: -173.763093 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -607.891667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.891667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.002681 (E_RNA) where: Base-Base interactions energy: -448.772 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.042 local terms energy: -159.673820 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -599.341852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.341852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.571882 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.001 local terms energy: -159.239769 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -591.619955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.815790 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.002 local terms energy: -163.517177 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -48.190 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -587.776401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.776401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.997935 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.000 local terms energy: -153.453707 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -588.034571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.034571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674566 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.001 local terms energy: -152.863657 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -50.206 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: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -566.344003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.344003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.563472 (E_RNA) where: Base-Base interactions energy: -412.366 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.123 local terms energy: -154.074271 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -46.256 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: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -502.843934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.843934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.254291 (E_RNA) where: Base-Base interactions energy: -373.554 where: short stacking energy: -134.920 Base-Backbone interact. energy: 0.057 local terms energy: -129.757144 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -40.593 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -503.200186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.200186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.730691 (E_RNA) where: Base-Base interactions energy: -375.940 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.783 local terms energy: -127.007304 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -474.168552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.168552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.307236 (E_RNA) where: Base-Base interactions energy: -354.826 where: short stacking energy: -129.951 Base-Backbone interact. energy: 2.045 local terms energy: -123.526324 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -615.881410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.881410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.949090 (E_RNA) where: Base-Base interactions energy: -451.983 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.001 local terms energy: -163.965192 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.348 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -601.668674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.668674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874877 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.001 local terms energy: -164.445755 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -601.853433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.948610 (E_RNA) where: Base-Base interactions energy: -444.221 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.006 local terms energy: -157.721620 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -590.187726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480785 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.001 local terms energy: -156.305577 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -580.681459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.681459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855541 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.041 local terms energy: -153.932212 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.275 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: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -591.389247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.389247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.586070 (E_RNA) where: Base-Base interactions energy: -436.567 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.001 local terms energy: -155.018631 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -564.769180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068917 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.079 local terms energy: -144.654545 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -49.084 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -497.242033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.242033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.203212 (E_RNA) where: Base-Base interactions energy: -373.449 where: short stacking energy: -143.623 Base-Backbone interact. energy: -1.402 local terms energy: -125.352177 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -509.909676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.909676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.694980 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -146.039 Base-Backbone interact. energy: 5.641 local terms energy: -124.677448 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -504.219734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.219734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.965653 (E_RNA) where: Base-Base interactions energy: -377.245 where: short stacking energy: -142.251 Base-Backbone interact. energy: 1.316 local terms energy: -129.036470 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -37.742 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -611.256201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.256201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.434983 (E_RNA) where: Base-Base interactions energy: -447.619 where: short stacking energy: -176.361 Base-Backbone interact. energy: -0.002 local terms energy: -163.814079 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.376 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: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -604.393619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.393619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.631643 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.001 local terms energy: -167.901386 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.624 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: 93 Temperature: 1.000000 Total energy: -600.210431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.210431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.230504 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.001 local terms energy: -162.051959 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -588.227875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.624777 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.005 local terms energy: -150.228613 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -582.682734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.719320 (E_RNA) where: Base-Base interactions energy: -434.825 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.000 local terms energy: -147.893405 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -48.349 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -572.059830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.059830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.410298 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.002 local terms energy: -148.649046 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -48.977 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -574.934462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.934462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126200 (E_RNA) where: Base-Base interactions energy: -430.879 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.001 local terms energy: -144.246470 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -497.799736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.799736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.280885 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -136.577 Base-Backbone interact. energy: -0.652 local terms energy: -125.150796 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -39.479 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: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -502.065611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.065611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.201245 (E_RNA) where: Base-Base interactions energy: -369.177 where: short stacking energy: -149.491 Base-Backbone interact. energy: -1.867 local terms energy: -137.157643 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -502.730461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.730461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.523306 (E_RNA) where: Base-Base interactions energy: -376.219 where: short stacking energy: -140.970 Base-Backbone interact. energy: 0.256 local terms energy: -127.559951 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -39.094 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: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -608.305829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.305829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.454939 (E_RNA) where: Base-Base interactions energy: -446.965 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.000 local terms energy: -161.489564 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -611.818473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.818473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.131481 (E_RNA) where: Base-Base interactions energy: -446.635 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.000 local terms energy: -165.496310 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -605.070391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.070391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.195890 (E_RNA) where: Base-Base interactions energy: -438.390 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.000 local terms energy: -166.879118 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -591.771873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.771873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.330483 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.047 local terms energy: -162.502025 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -579.369564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.369564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476483 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.362 local terms energy: -151.055979 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -583.238846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.636541 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.001 local terms energy: -157.808565 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.328 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -575.859945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044138 (E_RNA) where: Base-Base interactions energy: -441.129 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.123 local terms energy: -134.792946 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -504.366411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.366411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.026125 (E_RNA) where: Base-Base interactions energy: -381.115 where: short stacking energy: -141.605 Base-Backbone interact. energy: 1.062 local terms energy: -125.129986 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -496.294409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.294409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.805363 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -139.474 Base-Backbone interact. energy: -0.268 local terms energy: -123.606444 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -38.151 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: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -494.658174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.658174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.873878 (E_RNA) where: Base-Base interactions energy: -367.775 where: short stacking energy: -131.803 Base-Backbone interact. energy: 1.075 local terms energy: -128.174018 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -39.308 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: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -615.256540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.256540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.356424 (E_RNA) where: Base-Base interactions energy: -454.176 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.000 local terms energy: -161.180779 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.838 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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -600.432652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.432652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.841494 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.001 local terms energy: -162.081921 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -607.853829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.853829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.906522 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.000 local terms energy: -171.194238 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -50.195 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: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -582.740951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.740951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065843 (E_RNA) where: Base-Base interactions energy: -432.626 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.584 local terms energy: -149.913376 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -592.580462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.580462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.771095 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -165.045 Base-Backbone interact. energy: 0.528 local terms energy: -158.104215 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -51.302 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -583.734242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.734242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516434 (E_RNA) where: Base-Base interactions energy: -429.967 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.000 local terms energy: -154.549524 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -568.483329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.483329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632065 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.123 local terms energy: -145.176819 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -46.221 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -494.203654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.203654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.377018 (E_RNA) where: Base-Base interactions energy: -370.853 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.192 local terms energy: -124.332114 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -492.456714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.456714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.147270 (E_RNA) where: Base-Base interactions energy: -374.791 where: short stacking energy: -138.497 Base-Backbone interact. energy: 1.880 local terms energy: -120.360058 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -503.698656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.698656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.242417 (E_RNA) where: Base-Base interactions energy: -374.321 where: short stacking energy: -140.349 Base-Backbone interact. energy: 0.835 local terms energy: -130.755735 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -608.019574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.019574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.368908 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.002 local terms energy: -169.082987 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -601.044548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.044548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.408955 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.001 local terms energy: -164.224434 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.500 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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -590.462615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600420 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.001 local terms energy: -163.871999 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -598.003825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.003825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248067 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.001 local terms energy: -165.343759 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -587.161105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360451 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.043 local terms energy: -160.541244 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.979 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -572.510982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.510982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599989 (E_RNA) where: Base-Base interactions energy: -432.113 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.001 local terms energy: -140.486174 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -49.560 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: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -572.938395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.938395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229992 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.002 local terms energy: -152.684496 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -487.895472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.895472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.430810 (E_RNA) where: Base-Base interactions energy: -363.181 where: short stacking energy: -132.230 Base-Backbone interact. energy: -0.602 local terms energy: -125.646942 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -506.023936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.023936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.694760 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -136.811 Base-Backbone interact. energy: 0.093 local terms energy: -125.829626 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -35.774 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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -486.100559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.100559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.994982 (E_RNA) where: Base-Base interactions energy: -365.406 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.299 local terms energy: -123.289537 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -607.769839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.769839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.961979 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.003 local terms energy: -173.046399 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.749 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: 97 Temperature: 0.950000 Total energy: -601.826581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.826581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.318520 (E_RNA) where: Base-Base interactions energy: -439.004 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.003 local terms energy: -163.316344 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -601.081661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.277880 (E_RNA) where: Base-Base interactions energy: -446.579 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.003 local terms energy: -154.695808 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.206 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -590.632939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.883400 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.001 local terms energy: -157.118287 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -50.384 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: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -583.595632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769274 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.005 local terms energy: -150.717122 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.998 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: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -577.576475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160402 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.123 local terms energy: -155.244290 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -48.818 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: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -565.474195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.474195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.746396 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.001 local terms energy: -148.880482 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -499.848226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.848226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.149863 (E_RNA) where: Base-Base interactions energy: -384.691 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.188 local terms energy: -119.270610 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 4.302 (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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -501.419869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.419869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.073634 (E_RNA) where: Base-Base interactions energy: -369.874 where: short stacking energy: -135.600 Base-Backbone interact. energy: -0.003 local terms energy: -134.196745 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -488.988582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.988582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.064241 (E_RNA) where: Base-Base interactions energy: -354.650 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.723 local terms energy: -134.691083 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -600.770473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.770473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856460 (E_RNA) where: Base-Base interactions energy: -441.066 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.010 local terms energy: -159.779967 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.779 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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -603.225502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.225502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307565 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.001 local terms energy: -166.775893 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -599.746391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.746391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.958055 (E_RNA) where: Base-Base interactions energy: -434.556 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.002 local terms energy: -165.400378 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -52.198 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: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -595.615695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.118996 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.003 local terms energy: -158.471282 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -51.368 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -581.357581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.357581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.608019 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.002 local terms energy: -154.574017 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -577.718848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.718848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800242 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.734 local terms energy: -150.642193 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -46.071 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -565.113887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.113887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.309701 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.042 local terms energy: -145.218684 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -489.486290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.486290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.356118 (E_RNA) where: Base-Base interactions energy: -378.526 where: short stacking energy: -137.016 Base-Backbone interact. energy: 1.910 local terms energy: -114.081198 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -9.839 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -501.812819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.812819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.791716 (E_RNA) where: Base-Base interactions energy: -382.221 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.215 local terms energy: -121.355489 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -508.238593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.238593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.215685 (E_RNA) where: Base-Base interactions energy: -376.537 where: short stacking energy: -139.434 Base-Backbone interact. energy: -0.006 local terms energy: -132.672647 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -606.214730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.214730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.254218 (E_RNA) where: Base-Base interactions energy: -445.127 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.003 local terms energy: -161.157610 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -609.140139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.140139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.463890 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.002 local terms energy: -176.062627 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -51.043 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: 99 Temperature: 1.000000 Total energy: -598.669144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.669144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.836909 (E_RNA) where: Base-Base interactions energy: -438.161 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.581 local terms energy: -160.557870 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -594.040488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.040488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275961 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.280 local terms energy: -163.909898 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -49.666 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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -591.139427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.314390 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.001 local terms energy: -153.130811 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -584.015145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.015145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.154139 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.289 local terms energy: -166.015767 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -571.544385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.544385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.862466 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.001 local terms energy: -145.918322 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.479 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: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -503.012692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.012692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.031809 (E_RNA) where: Base-Base interactions energy: -377.560 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.141 local terms energy: -126.331427 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -39.307 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: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -499.413747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.413747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.036248 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -135.955 Base-Backbone interact. energy: -1.235 local terms energy: -130.395507 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -494.393347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.393347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.339180 (E_RNA) where: Base-Base interactions energy: -366.261 where: short stacking energy: -139.683 Base-Backbone interact. energy: 1.053 local terms energy: -132.132119 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -607.826177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.826177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.838734 (E_RNA) where: Base-Base interactions energy: -447.064 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.000 local terms energy: -160.774608 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -601.157126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.157126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320259 (E_RNA) where: Base-Base interactions energy: -438.647 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.003 local terms energy: -163.457406 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -588.967865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.967865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.180141 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.042 local terms energy: -151.067514 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -47.843 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -587.315866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.323516 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.001 local terms energy: -152.863389 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -581.115111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536844 (E_RNA) where: Base-Base interactions energy: -430.181 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.122 local terms energy: -151.233404 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -585.308121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.308121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599084 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.004 local terms energy: -154.228265 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.470 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: 100 Temperature: 1.200000 Total energy: -581.785004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052687 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.122 local terms energy: -158.655726 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -49.704 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: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -511.281623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.281623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.137802 (E_RNA) where: Base-Base interactions energy: -388.816 where: short stacking energy: -143.321 Base-Backbone interact. energy: 0.618 local terms energy: -123.940157 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -510.655948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.655948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.856105 (E_RNA) where: Base-Base interactions energy: -385.198 where: short stacking energy: -136.475 Base-Backbone interact. energy: 4.041 local terms energy: -129.747409 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -486.408613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.408613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.176610 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -136.737 Base-Backbone interact. energy: 2.254 local terms energy: -120.944178 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -607.399623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.399623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.830362 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.013 local terms energy: -165.065410 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -50.377 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -592.223269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.223269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.450333 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.003 local terms energy: -156.904650 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -600.632660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.632660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839513 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.004 local terms energy: -168.743609 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -52.309 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: 101 Temperature: 1.050000 Total energy: -584.645971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.645971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029369 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -167.280 Base-Backbone interact. energy: 0.178 local terms energy: -152.114810 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -579.677633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.926002 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.002 local terms energy: -150.075941 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.067 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -575.953959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.340338 (E_RNA) where: Base-Base interactions energy: -424.226 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.002 local terms energy: -152.111889 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.257 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: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -568.916770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.916770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144586 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.612 local terms energy: -152.397285 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -49.786 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -516.752074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.752074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.592521 (E_RNA) where: Base-Base interactions energy: -395.688 where: short stacking energy: -149.996 Base-Backbone interact. energy: -1.521 local terms energy: -120.732360 where: bonds (distance) C4'-P energy: -9.427 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -504.159833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.159833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.884742 (E_RNA) where: Base-Base interactions energy: -387.258 where: short stacking energy: -145.010 Base-Backbone interact. energy: 6.625 local terms energy: -124.251605 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -480.183269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.183269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.012115 (E_RNA) where: Base-Base interactions energy: -359.713 where: short stacking energy: -128.242 Base-Backbone interact. energy: -0.003 local terms energy: -121.296155 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -615.988498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.988498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.128303 (E_RNA) where: Base-Base interactions energy: -452.830 where: short stacking energy: -176.600 Base-Backbone interact. energy: -0.008 local terms energy: -163.290057 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -591.769608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.769608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529963 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -171.202 Base-Backbone interact. energy: -0.001 local terms energy: -161.942298 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.343 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -595.385452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.385452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543514 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.001 local terms energy: -162.282384 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.853 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -579.064994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481492 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.005 local terms energy: -151.957126 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -573.935175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.935175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.907609 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.413 local terms energy: -148.045799 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -585.887306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.887306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097219 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -172.763 Base-Backbone interact. energy: -0.521 local terms energy: -145.775158 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -518.428559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.428559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.375958 (E_RNA) where: Base-Base interactions energy: -384.364 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.351 local terms energy: -134.660850 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -40.407 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: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -573.597387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.597387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.928988 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.005 local terms energy: -149.613878 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.928 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: 102 Temperature: 1.300000 Total energy: -498.884664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.884664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.901022 (E_RNA) where: Base-Base interactions energy: -372.426 where: short stacking energy: -136.187 Base-Backbone interact. energy: 1.912 local terms energy: -130.387737 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -43.917 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -479.810151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.810151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.901831 (E_RNA) where: Base-Base interactions energy: -353.661 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.016 local terms energy: -128.224875 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -614.241142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.241142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.412178 (E_RNA) where: Base-Base interactions energy: -447.570 where: short stacking energy: -173.658 Base-Backbone interact. energy: -0.013 local terms energy: -166.829904 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -600.739034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.739034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160585 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.044 local terms energy: -164.370186 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -589.205100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.438822 (E_RNA) where: Base-Base interactions energy: -427.342 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.001 local terms energy: -162.095652 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -587.361884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.655766 (E_RNA) where: Base-Base interactions energy: -429.213 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.113 local terms energy: -158.330186 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.197 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -571.458088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.458088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.601823 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.002 local terms energy: -144.970124 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -47.157 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: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -570.523842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.523842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092620 (E_RNA) where: Base-Base interactions energy: -412.415 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.001 local terms energy: -158.675943 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -527.121931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.121931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.761669 (E_RNA) where: Base-Base interactions energy: -395.558 where: short stacking energy: -144.799 Base-Backbone interact. energy: 4.164 local terms energy: -136.367687 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -565.590909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.590909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.993128 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.033 local terms energy: -152.227709 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -49.950 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: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -514.841048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.841048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.077117 (E_RNA) where: Base-Base interactions energy: -388.412 where: short stacking energy: -142.462 Base-Backbone interact. energy: 1.224 local terms energy: -127.889123 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -37.459 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: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -485.690152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.690152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.079929 (E_RNA) where: Base-Base interactions energy: -367.720 where: short stacking energy: -138.165 Base-Backbone interact. energy: 0.936 local terms energy: -120.295925 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -619.808988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.808988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.980763 (E_RNA) where: Base-Base interactions energy: -447.637 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.239 local terms energy: -172.104567 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -594.618492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.618492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698677 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.006 local terms energy: -159.009963 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -590.010367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.010367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387755 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.002 local terms energy: -155.705094 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -582.627781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.627781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.699327 (E_RNA) where: Base-Base interactions energy: -449.845 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.001 local terms energy: -132.853524 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -49.451 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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -580.515342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.515342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.802951 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.001 local terms energy: -153.818951 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.998 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -576.884322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.884322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380468 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.004 local terms energy: -148.127131 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -571.283760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.283760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542902 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.091 local terms energy: -139.125084 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -48.300 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -524.504955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.504955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.978119 (E_RNA) where: Base-Base interactions energy: -387.025 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.083 local terms energy: -137.870483 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -39.559 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: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -500.665299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.665299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.731955 (E_RNA) where: Base-Base interactions energy: -373.554 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.216 local terms energy: -127.962444 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -496.668008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.668008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.376378 (E_RNA) where: Base-Base interactions energy: -368.509 where: short stacking energy: -129.245 Base-Backbone interact. energy: 4.446 local terms energy: -133.312953 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -39.366 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: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -607.918616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994268 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.583 local terms energy: -163.118332 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.465 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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -608.939756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.939756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.524631 (E_RNA) where: Base-Base interactions energy: -437.879 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.016 local terms energy: -171.629188 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -593.628263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.628263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.025137 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -170.052 Base-Backbone interact. energy: 0.350 local terms energy: -158.296838 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -592.579420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.579420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834916 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.000 local terms energy: -162.732475 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -579.143671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658252 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.591 local terms energy: -157.422986 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -576.273404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586737 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.002 local terms energy: -145.125563 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -563.881131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.881131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.432666 (E_RNA) where: Base-Base interactions energy: -415.128 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.012 local terms energy: -149.292845 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -516.734884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.734884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.566958 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -142.905 Base-Backbone interact. energy: -2.466 local terms energy: -144.382065 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -492.510499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.510499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.756201 (E_RNA) where: Base-Base interactions energy: -365.623 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.076 local terms energy: -130.057478 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -497.151508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.151508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.092693 (E_RNA) where: Base-Base interactions energy: -363.824 where: short stacking energy: -137.630 Base-Backbone interact. energy: -1.111 local terms energy: -133.157777 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -605.075170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.075170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.311086 (E_RNA) where: Base-Base interactions energy: -442.470 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.123 local terms energy: -162.718044 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -600.058174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.136572 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.028 local terms energy: -163.446954 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.342 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: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -596.586601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.586601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737450 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.008 local terms energy: -163.313636 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -592.798748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.798748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.903491 (E_RNA) where: Base-Base interactions energy: -440.359 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.001 local terms energy: -152.543510 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -51.189 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -588.437477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.437477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.955954 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.001 local terms energy: -154.385089 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.518 (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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -573.504568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.780468 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.000 local terms energy: -157.766370 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -573.202115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.202115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.633710 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.046 local terms energy: -154.878637 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -508.866364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.866364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.834795 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -143.359 Base-Backbone interact. energy: -0.301 local terms energy: -140.210001 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -510.654552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.654552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.142526 (E_RNA) where: Base-Base interactions energy: -390.941 where: short stacking energy: -142.481 Base-Backbone interact. energy: 3.897 local terms energy: -124.098459 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -489.907266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.907266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.697256 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -134.033 Base-Backbone interact. energy: -0.107 local terms energy: -124.405411 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -621.030818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.030818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.169211 (E_RNA) where: Base-Base interactions energy: -444.409 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.041 local terms energy: -176.719275 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -51.545 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: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -606.943855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.943855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.165947 (E_RNA) where: Base-Base interactions energy: -443.168 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.038 local terms energy: -163.960643 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -600.591244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.591244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712772 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.001 local terms energy: -170.610897 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -52.427 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -590.820826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.820826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.365661 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.000 local terms energy: -156.608220 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -573.582221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.582221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795346 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.001 local terms energy: -153.832405 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -47.520 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: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -586.732950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.732950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.898082 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.002 local terms energy: -163.186027 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -583.048645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347530 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.005 local terms energy: -153.747314 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.107 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: 107 Temperature: 1.250000 Total energy: -509.211052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.211052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.689425 (E_RNA) where: Base-Base interactions energy: -380.378 where: short stacking energy: -138.928 Base-Backbone interact. energy: 2.166 local terms energy: -133.477731 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -489.571425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.571425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.373849 (E_RNA) where: Base-Base interactions energy: -365.908 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.528 local terms energy: -127.279899 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -479.476100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.476100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.955090 (E_RNA) where: Base-Base interactions energy: -362.004 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.064 local terms energy: -118.886884 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.013778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.013778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.309395 (E_RNA) where: Base-Base interactions energy: -443.893 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.576 local terms energy: -165.840875 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -598.461808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.461808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135013 (E_RNA) where: Base-Base interactions energy: -433.009 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.005 local terms energy: -167.899944 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -601.446842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.814410 (E_RNA) where: Base-Base interactions energy: -436.424 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.001 local terms energy: -165.388904 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -587.477988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801179 (E_RNA) where: Base-Base interactions energy: -432.532 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.341 local terms energy: -154.928496 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -48.425 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: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -586.872070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.872070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.182150 (E_RNA) where: Base-Base interactions energy: -436.057 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.001 local terms energy: -151.124489 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -50.858 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: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -563.151577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.466953 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.002 local terms energy: -144.405694 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -46.804 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: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -570.252735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.775032 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.001 local terms energy: -157.128207 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -509.823773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.823773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.922582 (E_RNA) where: Base-Base interactions energy: -383.880 where: short stacking energy: -143.942 Base-Backbone interact. energy: -1.154 local terms energy: -125.888879 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -34.763 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -495.020682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.020682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.024037 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -133.871 Base-Backbone interact. energy: -0.473 local terms energy: -132.383179 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -499.312225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.312225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.716604 (E_RNA) where: Base-Base interactions energy: -383.982 where: short stacking energy: -142.120 Base-Backbone interact. energy: 2.388 local terms energy: -118.759290 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -611.364287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.364287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.419389 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.001 local terms energy: -165.848984 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -607.817885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.817885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.480077 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -176.827 Base-Backbone interact. energy: -0.000 local terms energy: -166.023512 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -50.995 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -595.803426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.130820 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.005 local terms energy: -166.989787 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -593.988129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260515 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.001 local terms energy: -164.222676 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -591.657273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960248 (E_RNA) where: Base-Base interactions energy: -429.193 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.239 local terms energy: -162.527446 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -50.326 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: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -579.365322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.365322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620218 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.003 local terms energy: -145.874282 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -561.730361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.730361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.131386 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.001 local terms energy: -141.076356 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -47.614 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -514.710378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.710378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.259951 (E_RNA) where: Base-Base interactions energy: -379.460 where: short stacking energy: -138.471 Base-Backbone interact. energy: 1.077 local terms energy: -138.877379 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -496.574705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.574705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.747821 (E_RNA) where: Base-Base interactions energy: -372.520 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.031 local terms energy: -128.196722 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -518.705448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.705448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.958350 (E_RNA) where: Base-Base interactions energy: -382.087 where: short stacking energy: -142.294 Base-Backbone interact. energy: 0.881 local terms energy: -138.752799 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -613.336129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.336129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.571314 (E_RNA) where: Base-Base interactions energy: -445.056 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.001 local terms energy: -168.514196 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -608.223912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.223912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.388378 (E_RNA) where: Base-Base interactions energy: -443.854 where: short stacking energy: -173.995 Base-Backbone interact. energy: -0.001 local terms energy: -164.532848 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.687 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -592.763244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.763244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125579 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.001 local terms energy: -162.812609 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -588.861610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.996995 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.288 local terms energy: -160.121272 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -583.153182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.598705 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.001 local terms energy: -158.300193 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -50.285 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -581.830157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.830157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950281 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.001 local terms energy: -146.600013 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -561.459501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.459501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.819572 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.002 local terms energy: -145.332873 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -47.673 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: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -503.163062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.061911 (E_RNA) where: Base-Base interactions energy: -369.681 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.016 local terms energy: -139.364399 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -508.608282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.608282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360540 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -144.515 Base-Backbone interact. energy: 2.638 local terms energy: -127.617223 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -491.804869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.804869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.965607 (E_RNA) where: Base-Base interactions energy: -371.483 where: short stacking energy: -139.730 Base-Backbone interact. energy: 0.342 local terms energy: -126.824324 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 6.161 (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: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -606.804434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.804434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.071261 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.003 local terms energy: -164.070115 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.495 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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -595.478668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.478668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.830955 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.002 local terms energy: -158.256247 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -48.327 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: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -598.030303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.030303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.072518 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.021 local terms energy: -164.122967 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -51.176 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -585.477506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.477506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.901227 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -165.512 Base-Backbone interact. energy: 0.895 local terms energy: -150.320922 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -583.245191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.245191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.782110 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.239 local terms energy: -154.386412 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -585.135153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.382459 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.001 local terms energy: -157.241006 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -49.087 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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -569.208788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.208788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555217 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.004 local terms energy: -139.692696 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -49.120 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: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -516.420765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.420765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.796539 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -137.569 Base-Backbone interact. energy: 3.291 local terms energy: -139.239794 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -40.700 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: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -491.610150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.610150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.373844 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -139.290 Base-Backbone interact. energy: -0.019 local terms energy: -124.498457 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 1.764 (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: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -497.620585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.620585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.963149 (E_RNA) where: Base-Base interactions energy: -363.528 where: short stacking energy: -132.076 Base-Backbone interact. energy: 1.686 local terms energy: -137.121681 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -614.103197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.103197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.443423 (E_RNA) where: Base-Base interactions energy: -448.249 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.001 local terms energy: -166.193257 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -595.606365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771194 (E_RNA) where: Base-Base interactions energy: -440.575 where: short stacking energy: -167.681 Base-Backbone interact. energy: 0.073 local terms energy: -155.269579 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -592.477356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632156 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.006 local terms energy: -162.086806 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -51.958 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -579.095385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.095385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712934 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.150 local terms energy: -148.248849 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -585.198365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.806666 (E_RNA) where: Base-Base interactions energy: -432.276 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.002 local terms energy: -153.528620 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.820 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -575.910117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.910117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.708204 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.002 local terms energy: -151.883455 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -49.829 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -570.468462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.468462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.516471 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.015 local terms energy: -142.806869 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -48.576 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -533.345094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.345094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.758435 (E_RNA) where: Base-Base interactions energy: -394.440 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.502 local terms energy: -138.816269 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -39.284 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: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -493.468729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.468729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.040675 (E_RNA) where: Base-Base interactions energy: -366.874 where: short stacking energy: -139.281 Base-Backbone interact. energy: 0.578 local terms energy: -130.744417 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -481.512355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.512355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.522087 (E_RNA) where: Base-Base interactions energy: -358.411 where: short stacking energy: -132.073 Base-Backbone interact. energy: -1.061 local terms energy: -124.050292 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -606.470345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.470345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.712043 (E_RNA) where: Base-Base interactions energy: -443.730 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.001 local terms energy: -162.980979 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.123 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -595.949763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.949763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.332273 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.052 local terms energy: -155.144604 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -593.196098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.196098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.400316 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.000 local terms energy: -158.444948 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -584.765981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.765981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900796 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.041 local terms energy: -157.890528 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -583.089833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.089833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.281207 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.161 local terms energy: -164.884411 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.944 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -573.602655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829193 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.003 local terms energy: -154.368538 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -50.643 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: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -563.392223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.392223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.656042 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.012 local terms energy: -157.271726 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -498.367520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.367520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.324369 (E_RNA) where: Base-Base interactions energy: -374.573 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.830 local terms energy: -126.921041 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -39.066 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -498.535342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.535342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.976902 (E_RNA) where: Base-Base interactions energy: -374.088 where: short stacking energy: -140.050 Base-Backbone interact. energy: 1.511 local terms energy: -127.415644 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -482.037093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.037093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.828571 (E_RNA) where: Base-Base interactions energy: -355.237 where: short stacking energy: -135.142 Base-Backbone interact. energy: -0.166 local terms energy: -133.425763 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 6.791 (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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -613.237579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.237579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.459240 (E_RNA) where: Base-Base interactions energy: -452.680 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.001 local terms energy: -160.778082 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -51.627 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -599.891572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.891572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.034373 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.005 local terms energy: -163.871179 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -49.755 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -598.244159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.244159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.363637 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.001 local terms energy: -160.497239 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -50.477 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -589.651711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.761845 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.020 local terms energy: -157.942463 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -598.856637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.856637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995890 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -166.292 Base-Backbone interact. energy: 2.425 local terms energy: -166.656588 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.210 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: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -571.892226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.892226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108158 (E_RNA) where: Base-Base interactions energy: -441.344 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.008 local terms energy: -130.756447 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -49.785 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: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -568.535143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.535143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843784 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.004 local terms energy: -146.432556 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -46.544 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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -512.107493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.107493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701817 (E_RNA) where: Base-Base interactions energy: -369.003 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.270 local terms energy: -145.428927 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 2.594 (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: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -524.528792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.528792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.015482 (E_RNA) where: Base-Base interactions energy: -398.145 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.933 local terms energy: -125.937259 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -37.821 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -481.712163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.712163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.653823 (E_RNA) where: Base-Base interactions energy: -360.484 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.172 local terms energy: -123.998541 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -599.641680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.789733 (E_RNA) where: Base-Base interactions energy: -452.407 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.004 local terms energy: -147.378532 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -48.926 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: 115 Temperature: 0.950000 Total energy: -602.248386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.767223 (E_RNA) where: Base-Base interactions energy: -433.209 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.165 local terms energy: -169.393097 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -601.123718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.724050 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -169.875 Base-Backbone interact. energy: -1.122 local terms energy: -164.100321 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -593.685243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.685243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.092092 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -168.845 Base-Backbone interact. energy: 1.329 local terms energy: -162.779028 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -582.934038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714210 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.166 local terms energy: -152.599296 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -571.602312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.602312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.348539 (E_RNA) where: Base-Base interactions energy: -416.298 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.592 local terms energy: -155.458554 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -48.725 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: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -567.768774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.768774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.264358 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.004 local terms energy: -145.431343 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -50.629 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -504.135038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.135038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.065978 (E_RNA) where: Base-Base interactions energy: -367.145 where: short stacking energy: -136.678 Base-Backbone interact. energy: 0.017 local terms energy: -141.144618 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -492.798671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.798671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.461805 (E_RNA) where: Base-Base interactions energy: -362.204 where: short stacking energy: -132.835 Base-Backbone interact. energy: -1.374 local terms energy: -130.883719 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -489.294280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.294280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.535525 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -132.191 Base-Backbone interact. energy: 0.364 local terms energy: -130.751247 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -617.832848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.832848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.961730 (E_RNA) where: Base-Base interactions energy: -447.310 where: short stacking energy: -174.806 Base-Backbone interact. energy: -0.003 local terms energy: -170.648028 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.179 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: 116 Temperature: 0.950000 Total energy: -602.498995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.498995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.730964 (E_RNA) where: Base-Base interactions energy: -445.220 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.004 local terms energy: -157.506795 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -604.266518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.266518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469558 (E_RNA) where: Base-Base interactions energy: -443.779 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.001 local terms energy: -163.189787 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -588.794351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.794351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.189073 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.002 local terms energy: -161.632239 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -581.491449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.491449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760806 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.043 local terms energy: -159.401434 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.549 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -576.145051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.309174 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.000 local terms energy: -158.016339 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -48.621 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: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -572.637439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.637439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.894735 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.008 local terms energy: -149.853195 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -47.053 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: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -502.382681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.382681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.868038 (E_RNA) where: Base-Base interactions energy: -382.926 where: short stacking energy: -142.519 Base-Backbone interact. energy: 1.842 local terms energy: -126.958169 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -503.525951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.525951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.385496 (E_RNA) where: Base-Base interactions energy: -375.901 where: short stacking energy: -142.012 Base-Backbone interact. energy: 0.682 local terms energy: -129.166604 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -497.412490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.412490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.968593 (E_RNA) where: Base-Base interactions energy: -361.758 where: short stacking energy: -131.622 Base-Backbone interact. energy: -1.320 local terms energy: -136.890595 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -612.828313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.828313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.905426 (E_RNA) where: Base-Base interactions energy: -449.839 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.001 local terms energy: -163.065537 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -610.593854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.593854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.604818 (E_RNA) where: Base-Base interactions energy: -447.253 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.156 local terms energy: -163.279594 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -607.778642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.778642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.495846 (E_RNA) where: Base-Base interactions energy: -443.725 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.281 local terms energy: -164.490639 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -53.265 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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -592.255665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.255665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.397685 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.001 local terms energy: -164.803602 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -48.007 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: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -585.873542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.318685 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.157 local terms energy: -163.118143 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.939 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: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -575.443956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.086261 (E_RNA) where: Base-Base interactions energy: -419.564 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.583 local terms energy: -155.938859 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -573.576319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.576319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.823792 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.001 local terms energy: -136.236165 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -49.226 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: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -511.671387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.671387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.267838 (E_RNA) where: Base-Base interactions energy: -383.793 where: short stacking energy: -138.616 Base-Backbone interact. energy: 0.884 local terms energy: -129.359641 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -505.352321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.352321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.270131 (E_RNA) where: Base-Base interactions energy: -373.622 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.198 local terms energy: -134.450169 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -479.766749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.766749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.764532 (E_RNA) where: Base-Base interactions energy: -357.305 where: short stacking energy: -137.213 Base-Backbone interact. energy: 2.471 local terms energy: -126.931135 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -620.146594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.146594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.435004 (E_RNA) where: Base-Base interactions energy: -450.235 where: short stacking energy: -173.309 Base-Backbone interact. energy: -0.002 local terms energy: -170.198174 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -602.199378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.199378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.425234 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.002 local terms energy: -157.774625 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -52.395 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -595.634931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.634931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.903360 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.007 local terms energy: -156.269511 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -597.156507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.156507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617741 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.231 local terms energy: -155.340221 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -589.777912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264018 (E_RNA) where: Base-Base interactions energy: -433.024 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.000 local terms energy: -157.239824 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -570.302282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.302282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.680399 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.003 local terms energy: -150.943449 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -572.769010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.769010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.036974 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.002 local terms energy: -146.625652 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -48.574 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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -523.338196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.338196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.637938 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -147.936 Base-Backbone interact. energy: 1.070 local terms energy: -144.163913 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -492.608135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.608135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.992132 (E_RNA) where: Base-Base interactions energy: -380.069 where: short stacking energy: -139.605 Base-Backbone interact. energy: -0.095 local terms energy: -113.828168 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -504.520521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.520521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.908939 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -139.182 Base-Backbone interact. energy: -0.759 local terms energy: -133.422179 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -38.333 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: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -603.932011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.932011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.034735 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.001 local terms energy: -165.395674 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -598.055592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.055592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.412709 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.000 local terms energy: -163.405599 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -593.691368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.691368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783659 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.164 local terms energy: -159.710135 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -595.048253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.048253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.381945 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.165 local terms energy: -161.160956 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.653 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -586.530948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.530948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.768693 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.000 local terms energy: -151.797740 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -48.476 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -579.570974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.570974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.791978 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.238 local terms energy: -157.908479 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -572.493395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.493395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658234 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.002 local terms energy: -148.219686 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -503.212401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.212401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.898605 (E_RNA) where: Base-Base interactions energy: -376.958 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.245 local terms energy: -126.694920 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -504.610392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.610392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.889633 (E_RNA) where: Base-Base interactions energy: -372.246 where: short stacking energy: -137.840 Base-Backbone interact. energy: 0.831 local terms energy: -134.474416 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -513.490468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.490468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.917340 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -144.145 Base-Backbone interact. energy: -1.750 local terms energy: -126.744658 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -608.259735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.259735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.790701 (E_RNA) where: Base-Base interactions energy: -440.460 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.001 local terms energy: -169.468123 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -606.630384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.630384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696089 (E_RNA) where: Base-Base interactions energy: -447.522 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.006 local terms energy: -159.168366 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.218 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -603.825045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.825045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.966522 (E_RNA) where: Base-Base interactions energy: -444.845 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.281 local terms energy: -158.840625 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -51.817 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -587.782326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926875 (E_RNA) where: Base-Base interactions energy: -431.078 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -156.848004 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.735 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -593.633689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.633689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.659634 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.000 local terms energy: -167.071221 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.313 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -579.690927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948050 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.000 local terms energy: -154.086925 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.182 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -558.651472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.651472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797243 (E_RNA) where: Base-Base interactions energy: -411.753 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.175 local terms energy: -146.869821 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -47.419 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -506.660103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.660103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.818657 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.136 local terms energy: -123.633662 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -496.187480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.187480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.087714 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -136.072 Base-Backbone interact. energy: -0.009 local terms energy: -123.764486 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -493.486057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.486057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.551564 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -128.449 Base-Backbone interact. energy: 1.370 local terms energy: -144.322386 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -39.654 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: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -601.732391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.991578 (E_RNA) where: Base-Base interactions energy: -445.677 where: short stacking energy: -173.721 Base-Backbone interact. energy: -0.006 local terms energy: -156.308490 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -604.902808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076829 (E_RNA) where: Base-Base interactions energy: -442.394 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.001 local terms energy: -164.817086 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -596.588608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.588608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.692657 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.011 local terms energy: -163.573554 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.200 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -591.055829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.206878 (E_RNA) where: Base-Base interactions energy: -440.681 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.083 local terms energy: -150.443138 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.681 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -585.224175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.224175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707666 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.014 local terms energy: -154.432400 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -576.796344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935036 (E_RNA) where: Base-Base interactions energy: -424.564 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.001 local terms energy: -152.370011 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -563.174930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.174930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518385 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.002 local terms energy: -149.999990 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -47.220 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: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -509.247669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.247669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.253096 (E_RNA) where: Base-Base interactions energy: -371.786 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.223 local terms energy: -139.243832 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -510.498750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.498750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.995835 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -138.063 Base-Backbone interact. energy: 0.864 local terms energy: -137.349924 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -499.474522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.474522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.616814 (E_RNA) where: Base-Base interactions energy: -372.655 where: short stacking energy: -133.430 Base-Backbone interact. energy: 2.253 local terms energy: -130.215399 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -610.321226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.321226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.405387 (E_RNA) where: Base-Base interactions energy: -444.869 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.000 local terms energy: -166.391459 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -599.820941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.820941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.997240 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.000 local terms energy: -161.749413 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.176 (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: 122 Temperature: 1.000000 Total energy: -597.651651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.923769 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.001 local terms energy: -166.602581 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -584.323504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.323504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.555050 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.001 local terms energy: -149.609735 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -587.508750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.659387 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.004 local terms energy: -155.609310 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -49.145 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -581.187111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.187111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.392458 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.004 local terms energy: -156.103904 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.854 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -569.237071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.561507 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.001 local terms energy: -149.255651 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.922 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: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -504.941231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.941231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.528114 (E_RNA) where: Base-Base interactions energy: -379.073 where: short stacking energy: -137.746 Base-Backbone interact. energy: 0.431 local terms energy: -126.885889 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -40.950 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -508.219881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.219881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.349441 (E_RNA) where: Base-Base interactions energy: -381.436 where: short stacking energy: -141.971 Base-Backbone interact. energy: 3.862 local terms energy: -131.844928 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -505.737724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.737724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.548824 (E_RNA) where: Base-Base interactions energy: -382.514 where: short stacking energy: -138.521 Base-Backbone interact. energy: 1.657 local terms energy: -125.691394 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -605.126739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.126739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.754067 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.007 local terms energy: -164.298518 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -50.087 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -606.054257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.054257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.571269 (E_RNA) where: Base-Base interactions energy: -440.035 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.001 local terms energy: -166.534893 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -51.094 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: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -594.639066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.639066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.806870 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.001 local terms energy: -157.452519 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -593.007892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.007892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058773 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.243 local terms energy: -151.823908 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -48.801 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: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -584.072079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.072079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230522 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.289 local terms energy: -152.349883 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.101 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: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -584.443840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.443840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611944 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.001 local terms energy: -149.744706 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -49.913 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -574.845926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.845926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.051053 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.003 local terms energy: -150.346697 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.206 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -511.160081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.160081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.322756 (E_RNA) where: Base-Base interactions energy: -382.103 where: short stacking energy: -144.780 Base-Backbone interact. energy: 0.247 local terms energy: -130.466656 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -504.002320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.002320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.811912 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -137.346 Base-Backbone interact. energy: 3.266 local terms energy: -126.578736 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -40.509 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: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -502.237389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.237389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.783861 (E_RNA) where: Base-Base interactions energy: -381.119 where: short stacking energy: -143.789 Base-Backbone interact. energy: 3.142 local terms energy: -125.806046 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.913716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.913716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.963929 (E_RNA) where: Base-Base interactions energy: -449.524 where: short stacking energy: -176.456 Base-Backbone interact. energy: -0.002 local terms energy: -160.438554 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -51.438 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -606.613176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.613176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938033 (E_RNA) where: Base-Base interactions energy: -446.150 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.010 local terms energy: -160.778471 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -587.613783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.613783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643950 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.002 local terms energy: -153.962180 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -582.658317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.658317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.926006 (E_RNA) where: Base-Base interactions energy: -436.258 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.000 local terms energy: -146.667487 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -579.128288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.128288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.573126 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.001 local terms energy: -156.587584 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -48.927 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -571.680314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.680314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191202 (E_RNA) where: Base-Base interactions energy: -410.561 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.001 local terms energy: -161.628627 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -50.709 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: 124 Temperature: 1.200000 Total energy: -567.191906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.612999 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.239 local terms energy: -136.712995 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -507.967185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.967185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.304579 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -137.879 Base-Backbone interact. energy: 0.170 local terms energy: -115.915237 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -41.341 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -491.382480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.382480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488115 (E_RNA) where: Base-Base interactions energy: -361.869 where: short stacking energy: -137.118 Base-Backbone interact. energy: -0.371 local terms energy: -130.248188 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -38.361 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -496.275255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.275255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.868217 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -134.883 Base-Backbone interact. energy: -0.193 local terms energy: -123.417510 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -603.659887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.659887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.820275 (E_RNA) where: Base-Base interactions energy: -442.802 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.002 local terms energy: -161.015700 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.490 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: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -605.380323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.470187 (E_RNA) where: Base-Base interactions energy: -449.572 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.000 local terms energy: -155.897551 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.470 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: 125 Temperature: 1.000000 Total energy: -597.120963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.120963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.474174 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.173 local terms energy: -166.894600 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -590.212964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.427508 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.042 local terms energy: -151.149263 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.013 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: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -575.938056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.938056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268017 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.042 local terms energy: -150.320668 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.083 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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -571.074605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.074605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.814386 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.168 local terms energy: -150.806338 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -573.501301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805967 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.001 local terms energy: -152.872620 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -501.710086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.710086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.406576 (E_RNA) where: Base-Base interactions energy: -368.323 where: short stacking energy: -123.999 Base-Backbone interact. energy: 0.429 local terms energy: -134.512529 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -500.558033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.558033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.062669 (E_RNA) where: Base-Base interactions energy: -386.945 where: short stacking energy: -143.427 Base-Backbone interact. energy: 2.510 local terms energy: -116.627912 where: bonds (distance) C4'-P energy: -7.130 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -39.126 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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -490.810593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.810593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.445246 (E_RNA) where: Base-Base interactions energy: -383.653 where: short stacking energy: -142.760 Base-Backbone interact. energy: 1.266 local terms energy: -111.058067 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -4.468 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -610.968530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.968530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.249338 (E_RNA) where: Base-Base interactions energy: -444.403 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.000 local terms energy: -166.846271 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -52.634 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -603.447453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.447453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.540259 (E_RNA) where: Base-Base interactions energy: -446.673 where: short stacking energy: -170.245 Base-Backbone interact. energy: -0.000 local terms energy: -156.867424 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -48.641 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -593.607990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.607990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.707275 (E_RNA) where: Base-Base interactions energy: -439.559 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.001 local terms energy: -154.147587 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -590.020175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.020175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100890 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.002 local terms energy: -156.982263 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.845 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: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -577.888371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.888371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112831 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.001 local terms energy: -152.346611 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.200 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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -574.596344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.596344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027627 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.002 local terms energy: -159.878115 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -571.787823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031388 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.001 local terms energy: -140.104163 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -51.583 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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -522.159172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.159172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.579919 (E_RNA) where: Base-Base interactions energy: -389.340 where: short stacking energy: -146.499 Base-Backbone interact. energy: 0.801 local terms energy: -134.041638 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -38.904 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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -496.594396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.594396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.346113 (E_RNA) where: Base-Base interactions energy: -375.719 where: short stacking energy: -144.122 Base-Backbone interact. energy: 0.920 local terms energy: -122.547827 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -504.037863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.037863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.013586 (E_RNA) where: Base-Base interactions energy: -370.448 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.556 local terms energy: -134.262858 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -605.036612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.642884 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.001 local terms energy: -163.278946 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.515 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -606.545851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.545851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.598870 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.003 local terms energy: -165.656020 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -51.074 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -596.383193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.383193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.749831 (E_RNA) where: Base-Base interactions energy: -431.252 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.041 local terms energy: -165.456242 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -594.460833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.460833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744871 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.001 local terms energy: -156.962233 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -51.684 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: 127 Temperature: 1.100000 Total energy: -584.121714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513720 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.283 local terms energy: -148.918148 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -51.051 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -579.500208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.500208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.795601 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.122 local terms energy: -149.724113 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.641 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: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -575.167589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.167589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843947 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.004 local terms energy: -156.654636 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -517.356243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.356243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.768882 (E_RNA) where: Base-Base interactions energy: -381.980 where: short stacking energy: -146.099 Base-Backbone interact. energy: -1.167 local terms energy: -135.621245 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -492.625222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.625222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.994174 (E_RNA) where: Base-Base interactions energy: -370.538 where: short stacking energy: -135.308 Base-Backbone interact. energy: -1.530 local terms energy: -121.926162 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.369 (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: 127 Temperature: 1.350000 Total energy: -489.382182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.382182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.164080 (E_RNA) where: Base-Base interactions energy: -377.659 where: short stacking energy: -141.031 Base-Backbone interact. energy: 3.590 local terms energy: -116.094647 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -611.414498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.414498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.673371 (E_RNA) where: Base-Base interactions energy: -448.316 where: short stacking energy: -176.869 Base-Backbone interact. energy: -0.001 local terms energy: -163.356093 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -598.227941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.456469 (E_RNA) where: Base-Base interactions energy: -445.660 where: short stacking energy: -175.011 Base-Backbone interact. energy: -0.001 local terms energy: -152.795469 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.167 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: 128 Temperature: 1.000000 Total energy: -595.628147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.628147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886000 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.000 local terms energy: -155.061539 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -48.193 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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -590.406801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.406801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945999 (E_RNA) where: Base-Base interactions energy: -439.591 where: short stacking energy: -173.752 Base-Backbone interact. energy: -0.001 local terms energy: -151.353855 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -588.374397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064980 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.001 local terms energy: -152.529482 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -572.325842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.325842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.671434 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.488 local terms energy: -141.639287 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -586.029147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.029147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.470007 (E_RNA) where: Base-Base interactions energy: -430.348 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.002 local terms energy: -156.120872 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -518.168464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.168464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.843017 (E_RNA) where: Base-Base interactions energy: -389.029 where: short stacking energy: -146.003 Base-Backbone interact. energy: 2.843 local terms energy: -132.657265 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -517.115798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.115798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.132691 (E_RNA) where: Base-Base interactions energy: -382.326 where: short stacking energy: -143.130 Base-Backbone interact. energy: -0.557 local terms energy: -135.248971 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -475.912588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.912588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.424863 (E_RNA) where: Base-Base interactions energy: -348.296 where: short stacking energy: -122.124 Base-Backbone interact. energy: -0.431 local terms energy: -129.698147 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -611.604425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.604425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.607730 (E_RNA) where: Base-Base interactions energy: -446.043 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.042 local terms energy: -166.327413 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -604.994975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.994975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.474257 (E_RNA) where: Base-Base interactions energy: -440.174 where: short stacking energy: -176.027 Base-Backbone interact. energy: -0.157 local terms energy: -165.143372 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.665 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -599.518900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.518900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.683362 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.042 local terms energy: -159.548021 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -48.877 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: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -594.539409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.539409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894036 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.004 local terms energy: -162.511649 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.430 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -595.279473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.394070 (E_RNA) where: Base-Base interactions energy: -436.699 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.044 local terms energy: -158.650942 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.806 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: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -581.854872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.048434 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.000 local terms energy: -157.670065 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -49.711 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -567.432441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.432441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577641 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.007 local terms energy: -149.292496 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -517.485842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.485842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.027253 (E_RNA) where: Base-Base interactions energy: -390.549 where: short stacking energy: -145.672 Base-Backbone interact. energy: 0.033 local terms energy: -127.511575 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -38.695 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -515.052355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.052355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.920755 (E_RNA) where: Base-Base interactions energy: -378.646 where: short stacking energy: -137.295 Base-Backbone interact. energy: 0.786 local terms energy: -138.060218 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -478.194085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.194085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.577340 (E_RNA) where: Base-Base interactions energy: -355.091 where: short stacking energy: -128.578 Base-Backbone interact. energy: -0.044 local terms energy: -124.442204 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 1.383 (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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -609.739391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.739391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.895983 (E_RNA) where: Base-Base interactions energy: -442.159 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.000 local terms energy: -167.737080 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -49.657 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: 130 Temperature: 0.950000 Total energy: -599.470633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.591175 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.044 local terms energy: -153.807879 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -595.830828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.830828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.094180 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.003 local terms energy: -167.638980 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -598.029497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.029497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.531619 (E_RNA) where: Base-Base interactions energy: -444.338 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.002 local terms energy: -154.191776 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.237 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: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -585.302814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.392178 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.001 local terms energy: -151.908034 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.810 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -570.839263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.839263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946885 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.003 local terms energy: -141.715280 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -571.441026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.441026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.909157 (E_RNA) where: Base-Base interactions energy: -422.184 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.280 local terms energy: -151.525347 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -525.136291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.136291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.827250 (E_RNA) where: Base-Base interactions energy: -389.689 where: short stacking energy: -144.756 Base-Backbone interact. energy: 1.636 local terms energy: -137.773806 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -492.114687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.114687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.202364 (E_RNA) where: Base-Base interactions energy: -371.688 where: short stacking energy: -131.255 Base-Backbone interact. energy: 5.662 local terms energy: -127.675219 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -507.584303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.584303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.710168 (E_RNA) where: Base-Base interactions energy: -364.561 where: short stacking energy: -135.581 Base-Backbone interact. energy: -0.808 local terms energy: -144.341691 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -607.121199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.121199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.270565 (E_RNA) where: Base-Base interactions energy: -446.034 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.001 local terms energy: -161.235490 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.214 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -601.392517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.541578 (E_RNA) where: Base-Base interactions energy: -441.324 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.039 local terms energy: -160.178606 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.254 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: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -596.654263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771473 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.004 local terms energy: -162.409147 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -595.272673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.272673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.334387 (E_RNA) where: Base-Base interactions energy: -441.689 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.001 local terms energy: -153.644680 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -52.661 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: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -597.638539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.804081 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.007 local terms energy: -162.753684 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -48.426 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -574.714122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.714122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806058 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.032 local terms energy: -152.705094 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -552.179917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.179917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.542987 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.112 local terms energy: -138.738259 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.363 (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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -499.772684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.772684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.428640 (E_RNA) where: Base-Base interactions energy: -367.449 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.218 local terms energy: -135.665195 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -509.405306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.405306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.801585 (E_RNA) where: Base-Base interactions energy: -376.589 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.593 local terms energy: -136.619423 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -502.949537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.949537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.173961 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -143.083 Base-Backbone interact. energy: 0.517 local terms energy: -118.530801 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -38.945 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: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -608.519200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.519200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.674953 (E_RNA) where: Base-Base interactions energy: -446.248 where: short stacking energy: -176.500 Base-Backbone interact. energy: -0.157 local terms energy: -162.270123 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -51.753 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: 132 Temperature: 0.950000 Total energy: -612.270750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.270750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.516917 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -173.743 Base-Backbone interact. energy: -0.001 local terms energy: -169.639935 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -595.722822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.722822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788708 (E_RNA) where: Base-Base interactions energy: -438.411 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.001 local terms energy: -157.376944 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -591.690323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659581 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.018 local terms energy: -161.167435 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -50.114 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: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -584.613825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.908603 (E_RNA) where: Base-Base interactions energy: -434.167 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.004 local terms energy: -150.737558 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -576.260687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.260687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.477714 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.011 local terms energy: -146.198446 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -50.379 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -551.336651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.336651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.652450 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.005 local terms energy: -142.683017 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -496.231628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.231628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.686153 (E_RNA) where: Base-Base interactions energy: -355.285 where: short stacking energy: -129.105 Base-Backbone interact. energy: 1.374 local terms energy: -145.079528 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -494.367403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.367403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.395223 (E_RNA) where: Base-Base interactions energy: -369.648 where: short stacking energy: -135.420 Base-Backbone interact. energy: 2.830 local terms energy: -128.576939 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -487.319117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.319117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.494582 (E_RNA) where: Base-Base interactions energy: -368.150 where: short stacking energy: -130.865 Base-Backbone interact. energy: -1.716 local terms energy: -119.628655 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -607.486726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619389 (E_RNA) where: Base-Base interactions energy: -440.999 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.002 local terms energy: -166.618258 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -609.917687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.917687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.194149 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.122 local terms energy: -171.632896 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -597.718254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.718254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.108814 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.004 local terms energy: -161.746012 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -597.629414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.629414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.871902 (E_RNA) where: Base-Base interactions energy: -437.974 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.002 local terms energy: -160.422340 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -586.156012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.156012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.697988 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.180 local terms energy: -158.871280 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -51.221 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -581.169922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.169922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547485 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.005 local terms energy: -147.337957 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -562.272820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.272820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.773915 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.001 local terms energy: -141.909702 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.733 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -513.149730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.149730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.759587 (E_RNA) where: Base-Base interactions energy: -381.995 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.784 local terms energy: -130.981000 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -36.382 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: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -479.195486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.195486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.702942 (E_RNA) where: Base-Base interactions energy: -364.193 where: short stacking energy: -136.111 Base-Backbone interact. energy: -0.353 local terms energy: -118.156321 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -503.818398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.818398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.479760 (E_RNA) where: Base-Base interactions energy: -368.202 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.390 local terms energy: -140.888400 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -614.602030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.602030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.967255 (E_RNA) where: Base-Base interactions energy: -449.128 where: short stacking energy: -177.393 Base-Backbone interact. energy: -0.001 local terms energy: -165.838340 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -611.576948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.576948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.756559 (E_RNA) where: Base-Base interactions energy: -449.129 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.002 local terms energy: -162.624922 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -49.758 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: 134 Temperature: 1.000000 Total energy: -601.547208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.547208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.650337 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.002 local terms energy: -162.114346 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -587.046294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.152382 (E_RNA) where: Base-Base interactions energy: -431.092 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.123 local terms energy: -155.937234 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.647 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: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -593.444805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.859826 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.000 local terms energy: -160.691075 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.129 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: 134 Temperature: 1.150000 Total energy: -578.374364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.374364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781800 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.004 local terms energy: -149.511571 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -565.508524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.508524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.982828 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.021 local terms energy: -146.332657 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -50.016 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: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -514.473804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.473804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.965877 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -137.688 Base-Backbone interact. energy: 1.525 local terms energy: -138.496460 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -501.326677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.326677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.216371 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -139.919 Base-Backbone interact. energy: -1.183 local terms energy: -124.642048 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -484.257999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.257999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.388433 (E_RNA) where: Base-Base interactions energy: -359.208 where: short stacking energy: -143.420 Base-Backbone interact. energy: -0.085 local terms energy: -128.095094 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -609.230919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.230919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.304323 (E_RNA) where: Base-Base interactions energy: -443.814 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.001 local terms energy: -165.489196 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -601.975325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.975325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.051890 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.001 local terms energy: -161.976386 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -51.271 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: 135 Temperature: 1.000000 Total energy: -590.370557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.370557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600839 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.002 local terms energy: -154.052394 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -591.042896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.042896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.243833 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.007 local terms energy: -153.689747 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -49.501 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -588.453497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.453497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636224 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.002 local terms energy: -156.178985 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -578.374063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.374063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.807673 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.130 local terms energy: -155.755016 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -44.966 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -577.187244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540540 (E_RNA) where: Base-Base interactions energy: -417.580 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.002 local terms energy: -159.958829 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.935 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: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -501.106439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.106439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125966 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.208 local terms energy: -124.443061 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -511.869348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.869348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.497454 (E_RNA) where: Base-Base interactions energy: -375.041 where: short stacking energy: -148.550 Base-Backbone interact. energy: 4.169 local terms energy: -142.624959 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -39.943 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -472.062394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.062394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.247729 (E_RNA) where: Base-Base interactions energy: -357.191 where: short stacking energy: -126.528 Base-Backbone interact. energy: 3.588 local terms energy: -120.740440 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -615.345059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.345059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.486387 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -174.372 Base-Backbone interact. energy: -0.001 local terms energy: -169.617466 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -51.637 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -599.914835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.914835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.965181 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.005 local terms energy: -160.248047 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -593.760784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.811062 (E_RNA) where: Base-Base interactions energy: -441.573 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.289 local terms energy: -151.949066 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -48.096 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: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -586.259195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.259195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507279 (E_RNA) where: Base-Base interactions energy: -431.349 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.000 local terms energy: -155.158284 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.379 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -582.057714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.057714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.348103 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.012 local terms energy: -151.998184 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -47.603 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: 136 Temperature: 1.150000 Total energy: -578.766930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.766930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088200 (E_RNA) where: Base-Base interactions energy: -418.725 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.001 local terms energy: -160.362854 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -573.028638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.511905 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.013 local terms energy: -152.543811 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.680 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: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -525.240870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.240870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.810197 (E_RNA) where: Base-Base interactions energy: -388.911 where: short stacking energy: -140.116 Base-Backbone interact. energy: 2.655 local terms energy: -139.553670 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -38.639 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: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -514.387275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.387275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.848257 (E_RNA) where: Base-Base interactions energy: -374.513 where: short stacking energy: -135.645 Base-Backbone interact. energy: -1.522 local terms energy: -138.813111 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -39.668 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -491.544207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.544207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.604517 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -140.725 Base-Backbone interact. energy: 1.677 local terms energy: -133.343625 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -611.691932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.691932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.853961 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.000 local terms energy: -171.571173 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -607.458448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.458448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619337 (E_RNA) where: Base-Base interactions energy: -448.963 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.001 local terms energy: -159.301688 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -600.144443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341748 (E_RNA) where: Base-Base interactions energy: -440.348 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.004 local terms energy: -159.989654 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -51.646 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -591.078060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.078060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.324723 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.010 local terms energy: -159.737726 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.139 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -580.003663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.003663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.408144 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.952 local terms energy: -158.176234 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -578.238316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.238316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708708 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.001 local terms energy: -150.540396 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -580.981762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.183551 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.001 local terms energy: -154.611898 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -515.642795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.642795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.261834 (E_RNA) where: Base-Base interactions energy: -374.978 where: short stacking energy: -140.179 Base-Backbone interact. energy: -1.564 local terms energy: -139.720130 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -505.059993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.059993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.648775 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -132.732 Base-Backbone interact. energy: 1.774 local terms energy: -134.370420 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -484.377925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.377925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.443660 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -148.074 Base-Backbone interact. energy: 3.826 local terms energy: -118.840364 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -10.959 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -36.003 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -611.622209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.622209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.140746 (E_RNA) where: Base-Base interactions energy: -438.076 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.002 local terms energy: -174.133234 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -608.165430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.165430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.336830 (E_RNA) where: Base-Base interactions energy: -440.337 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.001 local terms energy: -167.998875 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -50.094 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: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -588.527487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.923406 (E_RNA) where: Base-Base interactions energy: -432.530 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.212 local terms energy: -156.181120 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.637 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: 138 Temperature: 1.050000 Total energy: -588.462217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672072 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -165.430 Base-Backbone interact. energy: 0.800 local terms energy: -160.821779 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -49.939 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: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -592.626202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782736 (E_RNA) where: Base-Base interactions energy: -434.576 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.001 local terms energy: -158.205768 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -582.695160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.695160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778951 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.005 local terms energy: -161.295642 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.670 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: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -519.400442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.400442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.809789 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.391 local terms energy: -139.247239 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -560.768036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883080 (E_RNA) where: Base-Base interactions energy: -413.945 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.001 local terms energy: -146.937319 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -48.565 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -481.134563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.134563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.038426 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -139.269 Base-Backbone interact. energy: 0.050 local terms energy: -122.857905 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -492.688682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.688682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.588207 (E_RNA) where: Base-Base interactions energy: -372.001 where: short stacking energy: -134.237 Base-Backbone interact. energy: 0.491 local terms energy: -122.077526 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -613.469769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.469769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.535212 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.004 local terms energy: -174.088340 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -52.049 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -606.167586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.167586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372913 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.002 local terms energy: -169.556240 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.249180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.249180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366503 (E_RNA) where: Base-Base interactions energy: -447.974 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.290 local terms energy: -149.102447 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -589.407440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.407440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.964538 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.000 local terms energy: -155.526556 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -582.587268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.587268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.756020 (E_RNA) where: Base-Base interactions energy: -427.330 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.001 local terms energy: -155.425138 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -574.860851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.860851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994392 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.008 local terms energy: -144.843085 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -524.735696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.735696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.455115 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -153.417 Base-Backbone interact. energy: 1.172 local terms energy: -137.194861 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -574.690391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.690391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.693148 (E_RNA) where: Base-Base interactions energy: -414.800 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.033 local terms energy: -160.860175 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -497.617512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.617512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.760773 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -132.071 Base-Backbone interact. energy: 3.639 local terms energy: -128.960776 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -467.772778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.772778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.529543 (E_RNA) where: Base-Base interactions energy: -369.540 where: short stacking energy: -132.536 Base-Backbone interact. energy: 1.401 local terms energy: -100.391077 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -34.440 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: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -614.290141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.290141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.347912 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.000 local terms energy: -174.388896 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -604.278438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.532154 (E_RNA) where: Base-Base interactions energy: -442.433 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.423 local terms energy: -161.831328 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -594.128158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.329271 (E_RNA) where: Base-Base interactions energy: -430.066 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.001 local terms energy: -164.262017 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.803 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: 140 Temperature: 1.050000 Total energy: -595.112651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.112651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.428994 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.041 local terms energy: -156.891922 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -49.384 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -583.923541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.923541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.510049 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.001 local terms energy: -158.017589 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -587.437184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.437184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.655000 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.003 local terms energy: -155.352902 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.769 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -582.291620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.291620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.458595 (E_RNA) where: Base-Base interactions energy: -437.271 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.002 local terms energy: -145.185797 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.160 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: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -531.531014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.531014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.770577 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -144.804 Base-Backbone interact. energy: 3.114 local terms energy: -144.731379 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -39.346 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -484.678216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.678216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.857323 (E_RNA) where: Base-Base interactions energy: -357.091 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.390 local terms energy: -130.375968 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -464.365910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.365910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.028526 (E_RNA) where: Base-Base interactions energy: -352.903 where: short stacking energy: -131.530 Base-Backbone interact. energy: 0.945 local terms energy: -114.070192 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -622.132203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.132203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.476937 (E_RNA) where: Base-Base interactions energy: -447.529 where: short stacking energy: -173.881 Base-Backbone interact. energy: -0.002 local terms energy: -174.945763 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -604.267655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.635106 (E_RNA) where: Base-Base interactions energy: -444.305 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.006 local terms energy: -160.323661 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -601.056447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.056447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.333744 (E_RNA) where: Base-Base interactions energy: -437.572 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.000 local terms energy: -163.761102 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -591.059648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.059648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.324846 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.003 local terms energy: -156.992533 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -47.757 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: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -584.628127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.628127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.969629 (E_RNA) where: Base-Base interactions energy: -431.695 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.004 local terms energy: -153.270783 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -573.119010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612199 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.001 local terms energy: -147.694811 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -566.527675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.527675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046928 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.005 local terms energy: -150.521407 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.351 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: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -527.212366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.212366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.656515 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -156.371 Base-Backbone interact. energy: 2.148 local terms energy: -130.907911 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -39.892 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: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -502.657132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.657132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.537946 (E_RNA) where: Base-Base interactions energy: -367.296 where: short stacking energy: -134.718 Base-Backbone interact. energy: 1.506 local terms energy: -137.747471 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -458.932447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.932447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.278644 (E_RNA) where: Base-Base interactions energy: -342.118 where: short stacking energy: -125.319 Base-Backbone interact. energy: -0.499 local terms energy: -121.234988 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -610.100568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.100568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.443929 (E_RNA) where: Base-Base interactions energy: -447.490 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.002 local terms energy: -162.951929 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.550 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -603.399642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660549 (E_RNA) where: Base-Base interactions energy: -438.419 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.006 local terms energy: -165.235190 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -52.999 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -594.643388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.643388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.119741 (E_RNA) where: Base-Base interactions energy: -433.259 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.006 local terms energy: -161.854612 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -50.846 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -603.425394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.425394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585968 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.006 local terms energy: -169.145093 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -50.861 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -571.966686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.099056 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.001 local terms energy: -147.710871 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -45.633 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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -577.024848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.642033 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.588 local terms energy: -154.849238 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -50.604 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: 142 Temperature: 1.200000 Total energy: -576.631988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.965114 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.002 local terms energy: -143.708705 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -50.614 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: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -501.719531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.719531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977003 (E_RNA) where: Base-Base interactions energy: -362.478 where: short stacking energy: -131.425 Base-Backbone interact. energy: -0.435 local terms energy: -142.063521 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -477.772456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.772456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.454817 (E_RNA) where: Base-Base interactions energy: -365.167 where: short stacking energy: -132.267 Base-Backbone interact. energy: 3.527 local terms energy: -127.577644 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -485.195102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.195102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.940781 (E_RNA) where: Base-Base interactions energy: -378.233 where: short stacking energy: -140.286 Base-Backbone interact. energy: 1.224 local terms energy: -108.931508 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -38.243 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -605.752215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.752215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.168509 (E_RNA) where: Base-Base interactions energy: -435.335 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.003 local terms energy: -170.830812 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -51.432 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: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -602.161638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.161638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.468566 (E_RNA) where: Base-Base interactions energy: -437.164 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.000 local terms energy: -165.304564 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -48.619 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -600.137519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.530049 (E_RNA) where: Base-Base interactions energy: -440.741 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.000 local terms energy: -159.789031 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -590.737337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.737337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.565234 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.004 local terms energy: -169.175811 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -590.990030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.990030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136470 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.279 local terms energy: -159.358424 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -580.906524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.906524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.285212 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.000 local terms energy: -152.437681 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -49.662 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -574.898811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.898811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.393091 (E_RNA) where: Base-Base interactions energy: -430.726 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.002 local terms energy: -144.664725 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -502.426754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.426754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.663635 (E_RNA) where: Base-Base interactions energy: -372.576 where: short stacking energy: -142.822 Base-Backbone interact. energy: -1.290 local terms energy: -129.797008 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -492.450218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.450218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.232754 (E_RNA) where: Base-Base interactions energy: -362.245 where: short stacking energy: -134.488 Base-Backbone interact. energy: -0.905 local terms energy: -133.296093 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -492.254070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.254070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.459091 (E_RNA) where: Base-Base interactions energy: -369.516 where: short stacking energy: -128.733 Base-Backbone interact. energy: 1.833 local terms energy: -125.776069 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -39.909 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: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -609.341126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.341126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.538567 (E_RNA) where: Base-Base interactions energy: -446.060 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.002 local terms energy: -163.477297 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -600.028691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.382672 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.002 local terms energy: -160.806213 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -599.092095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.092095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.312014 (E_RNA) where: Base-Base interactions energy: -439.014 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.219 local terms energy: -160.078957 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.199 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -594.350544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.350544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499565 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.005 local terms energy: -165.790202 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.880 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -593.798138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.798138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109301 (E_RNA) where: Base-Base interactions energy: -443.498 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.000 local terms energy: -150.610984 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.878 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -579.886613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.886613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.987287 (E_RNA) where: Base-Base interactions energy: -426.545 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -153.441261 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -49.689 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: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -571.723746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.723746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.858349 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.002 local terms energy: -145.005394 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -50.502 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: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -497.347527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.347527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.584153 (E_RNA) where: Base-Base interactions energy: -376.530 where: short stacking energy: -133.431 Base-Backbone interact. energy: 0.215 local terms energy: -122.268915 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -513.247601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.247601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.230270 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -135.224 Base-Backbone interact. energy: -0.935 local terms energy: -136.129951 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -490.293845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.293845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.624369 (E_RNA) where: Base-Base interactions energy: -350.935 where: short stacking energy: -123.425 Base-Backbone interact. energy: 0.076 local terms energy: -141.076246 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -607.428777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.428777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.666668 (E_RNA) where: Base-Base interactions energy: -448.253 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.122 local terms energy: -159.291633 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.200 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: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -614.330573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.330573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.594227 (E_RNA) where: Base-Base interactions energy: -449.383 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.001 local terms energy: -165.209921 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -51.608 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -592.595251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761426 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.125 local terms energy: -155.635320 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -48.422 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: 145 Temperature: 1.050000 Total energy: -590.835942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951273 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.001 local terms energy: -166.893402 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -52.254 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -580.371874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.750660 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.002 local terms energy: -151.887771 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -582.539697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.539697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.885762 (E_RNA) where: Base-Base interactions energy: -425.300 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.001 local terms energy: -157.584856 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -46.335 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: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -570.063154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.063154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.594517 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.414 local terms energy: -145.589256 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.640 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: 145 Temperature: 1.250000 Total energy: -511.621682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.621682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.996397 (E_RNA) where: Base-Base interactions energy: -381.821 where: short stacking energy: -136.695 Base-Backbone interact. energy: 1.952 local terms energy: -132.127689 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -38.295 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: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -496.070954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.070954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.949041 (E_RNA) where: Base-Base interactions energy: -382.445 where: short stacking energy: -137.093 Base-Backbone interact. energy: 0.980 local terms energy: -115.483970 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -38.936 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: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -499.373765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.373765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.831059 (E_RNA) where: Base-Base interactions energy: -378.035 where: short stacking energy: -144.166 Base-Backbone interact. energy: 0.367 local terms energy: -125.423127 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -605.792179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.792179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.894054 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.211 local terms energy: -165.170533 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.447 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: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -603.710286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.710286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861286 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.001 local terms energy: -169.479395 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -593.802965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.802965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.991727 (E_RNA) where: Base-Base interactions energy: -435.887 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.001 local terms energy: -158.104171 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -590.907054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.149038 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.001 local terms energy: -154.023452 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -47.323 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: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -583.064924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154079 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.003 local terms energy: -153.738558 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.495 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -570.947895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.626930 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.001 local terms energy: -152.827371 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.262 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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -574.371721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.371721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645535 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.001 local terms energy: -154.143343 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -48.025 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: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -521.611975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.611975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.210360 (E_RNA) where: Base-Base interactions energy: -390.677 where: short stacking energy: -144.669 Base-Backbone interact. energy: -0.235 local terms energy: -131.298575 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -509.182385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.182385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.006941 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.292 local terms energy: -125.730216 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.954 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -504.289032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.289032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.783426 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -138.515 Base-Backbone interact. energy: 4.724 local terms energy: -124.875951 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -39.792 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: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.745036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.745036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.833673 (E_RNA) where: Base-Base interactions energy: -449.235 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.003 local terms energy: -160.594922 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.659 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: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -608.420868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.420868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.603917 (E_RNA) where: Base-Base interactions energy: -444.152 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.001 local terms energy: -164.450682 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -592.531143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.531143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792531 (E_RNA) where: Base-Base interactions energy: -438.158 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.001 local terms energy: -154.633587 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.478 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -597.586938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.941031 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.001 local terms energy: -158.923779 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -566.591601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.591601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.885592 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.755 local terms energy: -149.660046 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -585.006963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.341190 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.001 local terms energy: -155.252820 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -50.569 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: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -580.086907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.393699 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.002 local terms energy: -142.319810 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -49.465 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -497.766548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.766548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.134309 (E_RNA) where: Base-Base interactions energy: -368.099 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.117 local terms energy: -129.918181 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -37.388 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -506.455263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.455263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.807975 (E_RNA) where: Base-Base interactions energy: -394.642 where: short stacking energy: -145.615 Base-Backbone interact. energy: 4.478 local terms energy: -116.643465 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -40.414 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: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -515.047651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.047651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.650412 (E_RNA) where: Base-Base interactions energy: -392.507 where: short stacking energy: -144.570 Base-Backbone interact. energy: 2.963 local terms energy: -126.105764 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -38.580 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -600.160758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.160758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365477 (E_RNA) where: Base-Base interactions energy: -441.556 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.012 local terms energy: -158.798249 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -52.083 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: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -597.249495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.249495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800986 (E_RNA) where: Base-Base interactions energy: -444.044 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.003 local terms energy: -153.753303 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -607.963045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.963045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186209 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.000 local terms energy: -169.485873 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -588.405255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.946771 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.002 local terms energy: -161.871574 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -580.174473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.174473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.347022 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.002 local terms energy: -158.182315 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.138 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -570.595356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.949206 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.020 local terms energy: -154.552116 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -48.130 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: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -557.431727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.431727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.682273 (E_RNA) where: Base-Base interactions energy: -412.938 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.002 local terms energy: -144.742894 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.411 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: 148 Temperature: 1.250000 Total energy: -498.222598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.222598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.009510 (E_RNA) where: Base-Base interactions energy: -379.665 where: short stacking energy: -141.249 Base-Backbone interact. energy: 0.379 local terms energy: -119.723305 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -506.361666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.361666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.672657 (E_RNA) where: Base-Base interactions energy: -375.056 where: short stacking energy: -138.089 Base-Backbone interact. energy: 2.527 local terms energy: -135.143178 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -493.640331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.640331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.253957 (E_RNA) where: Base-Base interactions energy: -380.806 where: short stacking energy: -140.207 Base-Backbone interact. energy: 2.556 local terms energy: -116.003550 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -37.192 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -607.565360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.565360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.634442 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.002 local terms energy: -169.647990 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -592.537133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.537133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654085 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.003 local terms energy: -158.513594 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -601.172634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.599093 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.000 local terms energy: -163.032849 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -587.099011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.099011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300268 (E_RNA) where: Base-Base interactions energy: -437.428 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.123 local terms energy: -149.749119 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -47.559 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -581.346089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.563156 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.001 local terms energy: -155.861249 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.836 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: 149 Temperature: 1.150000 Total energy: -578.665719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.665719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736302 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.004 local terms energy: -156.709403 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -47.590 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -571.557835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.557835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.832288 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.002 local terms energy: -147.375917 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -45.911 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: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -498.570247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.570247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.486107 (E_RNA) where: Base-Base interactions energy: -374.216 where: short stacking energy: -137.212 Base-Backbone interact. energy: 2.307 local terms energy: -132.577158 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -499.337192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.337192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.639967 (E_RNA) where: Base-Base interactions energy: -370.707 where: short stacking energy: -142.847 Base-Backbone interact. energy: 2.551 local terms energy: -132.597561 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -488.294419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.294419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.454842 (E_RNA) where: Base-Base interactions energy: -350.405 where: short stacking energy: -117.455 Base-Backbone interact. energy: -1.121 local terms energy: -138.929153 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -610.714442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.714442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.904517 (E_RNA) where: Base-Base interactions energy: -441.762 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.003 local terms energy: -169.139807 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -51.874 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: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -600.089473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.089473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205610 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.044 local terms energy: -162.146540 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -588.434791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.434791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.666172 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.005 local terms energy: -149.987956 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -49.923 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -580.893754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.280661 (E_RNA) where: Base-Base interactions energy: -421.076 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.157 local terms energy: -160.047436 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.495 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -591.965739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.501615 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.001 local terms energy: -156.845413 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.144 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: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -565.318266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.318266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.584606 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.003 local terms energy: -145.124939 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.310 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: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -527.388790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.388790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.372164 (E_RNA) where: Base-Base interactions energy: -384.197 where: short stacking energy: -141.761 Base-Backbone interact. energy: 0.476 local terms energy: -144.651677 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -37.122 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -548.971284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.633134 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.003 local terms energy: -133.167133 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -44.670 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -484.001185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.001185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.150010 (E_RNA) where: Base-Base interactions energy: -364.334 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.036 local terms energy: -125.320260 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -483.663178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.663178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.441912 (E_RNA) where: Base-Base interactions energy: -357.452 where: short stacking energy: -131.341 Base-Backbone interact. energy: -1.096 local terms energy: -126.894587 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -613.211726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.211726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335198 (E_RNA) where: Base-Base interactions energy: -447.253 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.287 local terms energy: -165.794577 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.509 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -592.920592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236991 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.002 local terms energy: -156.605752 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -594.567222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.567222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032482 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.003 local terms energy: -160.233904 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -577.541024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.541024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.678611 (E_RNA) where: Base-Base interactions energy: -424.857 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.001 local terms energy: -152.820176 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.583 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: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -577.224152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.224152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.304511 (E_RNA) where: Base-Base interactions energy: -431.631 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.002 local terms energy: -145.670861 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.638 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -557.868217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.868217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.056333 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.002 local terms energy: -131.343767 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -535.916249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.916249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.070330 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -158.204 Base-Backbone interact. energy: 5.921 local terms energy: -129.195260 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -42.809 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -556.478234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.478234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.083605 (E_RNA) where: Base-Base interactions energy: -418.834 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.003 local terms energy: -138.246534 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -47.632 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -485.710979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.710979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.525219 (E_RNA) where: Base-Base interactions energy: -362.307 where: short stacking energy: -131.317 Base-Backbone interact. energy: -0.132 local terms energy: -127.839944 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -460.023771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.023771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.536869 (E_RNA) where: Base-Base interactions energy: -337.376 where: short stacking energy: -125.767 Base-Backbone interact. energy: 2.075 local terms energy: -126.235486 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -36.112 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -618.246364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.246364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.364088 (E_RNA) where: Base-Base interactions energy: -453.818 where: short stacking energy: -176.840 Base-Backbone interact. energy: -0.300 local terms energy: -164.246108 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.885 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -590.295406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.295406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618672 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.018 local terms energy: -161.666259 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -591.824816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.989612 (E_RNA) where: Base-Base interactions energy: -435.766 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.001 local terms energy: -156.222220 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -598.094904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251860 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.001 local terms energy: -165.412256 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -51.495 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -580.515808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.515808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.825995 (E_RNA) where: Base-Base interactions energy: -427.332 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.001 local terms energy: -153.493452 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.221 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -570.471938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.235066 (E_RNA) where: Base-Base interactions energy: -425.582 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.529 local terms energy: -145.123486 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -563.487737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.487737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.628418 (E_RNA) where: Base-Base interactions energy: -415.324 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.001 local terms energy: -148.303262 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -527.719273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.719273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.340588 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -140.877 Base-Backbone interact. energy: 1.164 local terms energy: -134.875929 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -474.240801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.240801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.881978 (E_RNA) where: Base-Base interactions energy: -357.352 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.123 local terms energy: -119.009966 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -482.895633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.895633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.975347 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -135.314 Base-Backbone interact. energy: 4.323 local terms energy: -127.604327 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -609.720951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.720951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.796849 (E_RNA) where: Base-Base interactions energy: -445.627 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.244 local terms energy: -163.925543 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -51.898 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -596.988029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.988029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153523 (E_RNA) where: Base-Base interactions energy: -439.528 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.001 local terms energy: -157.624126 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -584.479371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.937495 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.002 local terms energy: -161.943955 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -49.241 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: 153 Temperature: 1.050000 Total energy: -591.809416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.809416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296786 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.002 local terms energy: -154.356869 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -581.157644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.157644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.410857 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.001 local terms energy: -154.602443 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -51.798 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -579.013622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.013622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.282001 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.003 local terms energy: -157.060240 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -580.915692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.915692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141282 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.126 local terms energy: -154.453262 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.566 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -502.604555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.604555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.910864 (E_RNA) where: Base-Base interactions energy: -371.753 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.675 local terms energy: -134.482742 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -495.650497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.650497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.198419 (E_RNA) where: Base-Base interactions energy: -368.828 where: short stacking energy: -135.750 Base-Backbone interact. energy: -0.747 local terms energy: -126.623096 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -36.502 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: 153 Temperature: 1.350000 Total energy: -478.879148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.879148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.779034 (E_RNA) where: Base-Base interactions energy: -358.101 where: short stacking energy: -129.078 Base-Backbone interact. energy: 0.492 local terms energy: -126.169700 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -611.923740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.923740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.041758 (E_RNA) where: Base-Base interactions energy: -446.574 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.004 local terms energy: -165.463568 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -51.909 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -598.217944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.378428 (E_RNA) where: Base-Base interactions energy: -438.488 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.000 local terms energy: -159.889932 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -26.596 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -601.941891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.941891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.322954 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -172.236 Base-Backbone interact. energy: -0.002 local terms energy: -162.625747 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -591.835917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.835917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.969546 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.002 local terms energy: -155.313145 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -587.656666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.974012 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.003 local terms energy: -155.605409 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -49.897 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: 154 Temperature: 1.150000 Total energy: -561.194241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.194241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.833221 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.004 local terms energy: -149.322947 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -568.629065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.629065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.803919 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.050 local terms energy: -143.058727 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -50.506 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: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -493.327745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.327745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.486052 (E_RNA) where: Base-Base interactions energy: -363.777 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.069 local terms energy: -133.639432 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -505.963590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.963590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.879378 (E_RNA) where: Base-Base interactions energy: -386.157 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.517 local terms energy: -120.205529 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -471.440620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.440620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.095969 (E_RNA) where: Base-Base interactions energy: -345.726 where: short stacking energy: -129.761 Base-Backbone interact. energy: 1.265 local terms energy: -129.634874 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 2.655 (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: 155 Temperature: 0.900000 Total energy: -609.437606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.437606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.708123 (E_RNA) where: Base-Base interactions energy: -449.353 where: short stacking energy: -176.729 Base-Backbone interact. energy: -0.042 local terms energy: -160.313058 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.848 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: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -604.680499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.680499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.867038 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.170 local terms energy: -163.914537 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -53.268 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -591.621796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.621796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.880474 (E_RNA) where: Base-Base interactions energy: -434.188 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.022 local terms energy: -157.671161 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -579.791913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.905554 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.001 local terms energy: -148.290990 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.003 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: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -585.936530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.936530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333551 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.000 local terms energy: -154.310744 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.328 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: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -573.657944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.657944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711417 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.001 local terms energy: -151.704249 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -50.616 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -567.922756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.922756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.051222 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.002 local terms energy: -151.629108 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.801 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -492.105432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.105432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.346049 (E_RNA) where: Base-Base interactions energy: -366.267 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.125 local terms energy: -126.954672 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -498.994720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.994720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474696 (E_RNA) where: Base-Base interactions energy: -368.262 where: short stacking energy: -137.537 Base-Backbone interact. energy: 0.149 local terms energy: -134.361854 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -465.880882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.880882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.601988 (E_RNA) where: Base-Base interactions energy: -341.739 where: short stacking energy: -122.330 Base-Backbone interact. energy: -0.330 local terms energy: -127.844968 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.036221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.036221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259528 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.242 local terms energy: -174.410152 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -598.323001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.323001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.560279 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.006 local terms energy: -157.253231 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.891 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: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -594.311157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.311157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.424973 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.002 local terms energy: -158.080891 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -46.771 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -598.821931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.962269 (E_RNA) where: Base-Base interactions energy: -437.416 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.007 local terms energy: -161.538670 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -51.817 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -584.987605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.987605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.186168 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -172.401 Base-Backbone interact. energy: -0.001 local terms energy: -147.862425 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.908 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -574.054349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.054349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.628879 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.001 local terms energy: -147.672056 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -577.970177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.970177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233300 (E_RNA) where: Base-Base interactions energy: -429.851 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.004 local terms energy: -148.378825 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -48.325 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -502.793810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.793810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.221270 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.193 local terms energy: -129.853908 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -487.536480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.536480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.490223 (E_RNA) where: Base-Base interactions energy: -369.207 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.104 local terms energy: -120.179702 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -9.791 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -493.095501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.095501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.130857 (E_RNA) where: Base-Base interactions energy: -373.505 where: short stacking energy: -140.307 Base-Backbone interact. energy: 3.159 local terms energy: -124.784840 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -608.735194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.735194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862317 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.001 local terms energy: -163.190051 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.681 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: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -600.304275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.304275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.460727 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.289 local terms energy: -166.550420 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -592.527474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.699474 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.002 local terms energy: -154.929375 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.437 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: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -598.189303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.189303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501049 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.041 local terms energy: -169.987340 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -584.626243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777524 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.025 local terms energy: -153.477989 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -48.565 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -587.789259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.050561 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.001 local terms energy: -156.408302 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.366 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -576.318286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.318286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.511483 (E_RNA) where: Base-Base interactions energy: -415.994 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.005 local terms energy: -160.511670 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.661 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -502.421771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.421771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.726432 (E_RNA) where: Base-Base interactions energy: -371.498 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.792 local terms energy: -133.436110 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -470.633160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.633160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.071472 (E_RNA) where: Base-Base interactions energy: -350.017 where: short stacking energy: -133.476 Base-Backbone interact. energy: -1.466 local terms energy: -120.587563 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -499.763477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.763477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.493991 (E_RNA) where: Base-Base interactions energy: -369.016 where: short stacking energy: -134.509 Base-Backbone interact. energy: 0.551 local terms energy: -132.029308 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -615.810758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.810758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.985737 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.744 local terms energy: -171.555854 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.278 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: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -590.102738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.102738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.297773 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.042 local terms energy: -168.081525 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -597.534564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.534564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.849298 (E_RNA) where: Base-Base interactions energy: -428.772 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.000 local terms energy: -169.077054 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -590.499781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.648621 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.007 local terms energy: -164.390159 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -589.093060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.093060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.337409 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.645 local terms energy: -164.194295 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -569.976585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.175309 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.005 local terms energy: -146.947571 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -575.939781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.939781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.171656 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -143.400227 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.910 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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -512.170556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.170556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.116515 (E_RNA) where: Base-Base interactions energy: -367.846 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.397 local terms energy: -144.873461 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -476.983423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.983423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.993501 (E_RNA) where: Base-Base interactions energy: -353.345 where: short stacking energy: -126.025 Base-Backbone interact. energy: -0.458 local terms energy: -128.190407 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -507.205892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.205892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.118029 (E_RNA) where: Base-Base interactions energy: -373.895 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.522 local terms energy: -133.701009 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.422557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.422557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.684607 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.002 local terms energy: -167.197683 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.792 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: 159 Temperature: 0.950000 Total energy: -600.039327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269104 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.122 local terms energy: -158.212013 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -593.066792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.066792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292521 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.000 local terms energy: -161.450997 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.222 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -583.715938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.082541 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.001 local terms energy: -153.806946 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -593.200661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.200661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.517204 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.012 local terms energy: -160.258240 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.409 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -573.942689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.942689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.582700 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.003 local terms energy: -157.846476 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.226 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -572.785798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.785798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.522724 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.314 local terms energy: -149.659893 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -505.925634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.925634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.688039 (E_RNA) where: Base-Base interactions energy: -376.318 where: short stacking energy: -143.482 Base-Backbone interact. energy: 3.271 local terms energy: -133.641086 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -448.221134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.221134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.959733 (E_RNA) where: Base-Base interactions energy: -342.772 where: short stacking energy: -127.621 Base-Backbone interact. energy: -0.537 local terms energy: -109.650513 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 4.739 (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: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -482.407740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.407740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.155295 (E_RNA) where: Base-Base interactions energy: -368.870 where: short stacking energy: -137.301 Base-Backbone interact. energy: 1.982 local terms energy: -116.267621 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -37.992 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: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -606.591782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.591782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.662917 (E_RNA) where: Base-Base interactions energy: -447.463 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.001 local terms energy: -159.198684 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -48.676 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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -603.348010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559860 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.001 local terms energy: -160.630875 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -592.837157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.930432 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.001 local terms energy: -160.328319 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.954 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: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -584.728434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918612 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.001 local terms energy: -153.999239 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -579.262468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.262468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.431583 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.008 local terms energy: -150.409146 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -584.331893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.331893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.582919 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.575 local terms energy: -154.248378 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -49.903 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -517.729182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.729182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.444883 (E_RNA) where: Base-Base interactions energy: -382.639 where: short stacking energy: -147.926 Base-Backbone interact. energy: 0.537 local terms energy: -138.342373 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -558.400251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.400251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066576 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -157.770 Base-Backbone interact. energy: 0.148 local terms energy: -138.318210 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -505.768903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.768903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.553972 (E_RNA) where: Base-Base interactions energy: -383.301 where: short stacking energy: -139.929 Base-Backbone interact. energy: 0.102 local terms energy: -123.355576 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -481.151390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.151390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.284198 (E_RNA) where: Base-Base interactions energy: -373.038 where: short stacking energy: -139.424 Base-Backbone interact. energy: 2.328 local terms energy: -111.574055 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -610.486738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.486738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.600142 (E_RNA) where: Base-Base interactions energy: -444.430 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.124 local terms energy: -166.045499 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -603.951037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.951037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.214978 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.002 local terms energy: -164.935648 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -592.671367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.671367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.814958 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.001 local terms energy: -157.828456 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -49.706 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: 161 Temperature: 1.050000 Total energy: -590.381756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.381756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.568189 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.290 local terms energy: -167.779563 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -582.757293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.757293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.845946 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.238 local terms energy: -148.392168 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.005 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -574.912827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.912827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167472 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.001 local terms energy: -149.631184 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -516.903485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.903485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.416867 (E_RNA) where: Base-Base interactions energy: -380.782 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.537 local terms energy: -136.098187 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -575.749110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976350 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.001 local terms energy: -148.096721 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -497.210378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.210378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.960176 (E_RNA) where: Base-Base interactions energy: -372.144 where: short stacking energy: -137.145 Base-Backbone interact. energy: 4.260 local terms energy: -130.076420 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -496.571238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.571238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.148976 (E_RNA) where: Base-Base interactions energy: -386.938 where: short stacking energy: -140.169 Base-Backbone interact. energy: 0.929 local terms energy: -112.139748 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -605.348803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.348803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456199 (E_RNA) where: Base-Base interactions energy: -444.878 where: short stacking energy: -172.604 Base-Backbone interact. energy: -0.003 local terms energy: -160.574932 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -48.808 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -602.536465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.536465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.673804 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.046 local terms energy: -163.825825 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.479 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: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -599.218010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526852 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.002 local terms energy: -164.892623 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.863 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -591.181653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383835 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.001 local terms energy: -158.862210 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.202 (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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -583.090112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.090112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.362047 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.001 local terms energy: -150.771785 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -572.425478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810096 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.026 local terms energy: -144.960674 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.926 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: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -563.760431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.760431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.598123 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.280 local terms energy: -150.450090 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -518.266641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.266641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.426058 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.599 local terms energy: -133.931728 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -487.800351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.800351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.806453 (E_RNA) where: Base-Base interactions energy: -354.846 where: short stacking energy: -138.969 Base-Backbone interact. energy: 2.085 local terms energy: -139.045043 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -492.658013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.658013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.122559 (E_RNA) where: Base-Base interactions energy: -360.487 where: short stacking energy: -135.602 Base-Backbone interact. energy: -0.083 local terms energy: -133.552648 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -38.133 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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -609.129039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.129039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.315291 (E_RNA) where: Base-Base interactions energy: -443.689 where: short stacking energy: -174.033 Base-Backbone interact. energy: -0.000 local terms energy: -165.626198 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -597.284318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.284318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393836 (E_RNA) where: Base-Base interactions energy: -440.127 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.004 local terms energy: -157.262730 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.285 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: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -586.601892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.712201 (E_RNA) where: Base-Base interactions energy: -440.177 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.211 local terms energy: -146.323838 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -589.151479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.151479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.296210 (E_RNA) where: Base-Base interactions energy: -436.458 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.003 local terms energy: -152.835584 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -50.747 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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -578.948083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.948083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.081380 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.282 local terms energy: -151.091329 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -576.568454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.085673 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.002 local terms energy: -152.712479 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -563.553822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.553822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284398 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.051 local terms energy: -146.492608 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -513.265420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.265420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.926091 (E_RNA) where: Base-Base interactions energy: -389.910 where: short stacking energy: -141.516 Base-Backbone interact. energy: 1.300 local terms energy: -125.316213 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -38.690 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: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -492.507475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.161094 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -128.498 Base-Backbone interact. energy: 1.387 local terms energy: -130.855959 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -36.388 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -497.396902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.396902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.107469 (E_RNA) where: Base-Base interactions energy: -367.734 where: short stacking energy: -140.701 Base-Backbone interact. energy: 1.958 local terms energy: -135.330819 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -606.676008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.676008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.777278 (E_RNA) where: Base-Base interactions energy: -443.217 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.001 local terms energy: -163.560014 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -593.465701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.822511 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.000 local terms energy: -163.072230 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -50.361 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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -600.533485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.533485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.258025 (E_RNA) where: Base-Base interactions energy: -438.225 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.002 local terms energy: -163.030704 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -591.055609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.353503 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.123 local terms energy: -156.255323 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -51.725 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -583.370634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.370634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.993162 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.000 local terms energy: -156.817156 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -570.116129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.207555 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.617 local terms energy: -148.547985 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -569.271059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.271059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538075 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.000 local terms energy: -144.632802 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -506.833360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.833360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.956246 (E_RNA) where: Base-Base interactions energy: -384.740 where: short stacking energy: -138.413 Base-Backbone interact. energy: 1.225 local terms energy: -126.054822 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -493.341506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.341506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.429428 (E_RNA) where: Base-Base interactions energy: -365.792 where: short stacking energy: -139.214 Base-Backbone interact. energy: 0.842 local terms energy: -129.479346 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -497.239356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.239356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.743260 (E_RNA) where: Base-Base interactions energy: -369.120 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.495 local terms energy: -131.128027 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -612.523206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.523206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.681826 (E_RNA) where: Base-Base interactions energy: -451.525 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.000 local terms energy: -161.157077 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -52.202 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: 165 Temperature: 0.950000 Total energy: -606.390672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.390672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685701 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.010 local terms energy: -168.913876 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -591.774241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.774241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077288 (E_RNA) where: Base-Base interactions energy: -437.167 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.006 local terms energy: -154.904325 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -592.480625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.480625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.621538 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.003 local terms energy: -158.579308 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -584.571835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.676428 (E_RNA) where: Base-Base interactions energy: -428.419 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.001 local terms energy: -156.256037 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.978 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: 165 Temperature: 1.150000 Total energy: -577.200589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.200589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.436232 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.002 local terms energy: -149.669086 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -48.046 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: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -565.535517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.535517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.977772 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.004 local terms energy: -143.001836 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -487.130647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.130647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.602166 (E_RNA) where: Base-Base interactions energy: -364.775 where: short stacking energy: -143.935 Base-Backbone interact. energy: 2.368 local terms energy: -130.195578 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -37.865 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -502.366980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.366980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.902210 (E_RNA) where: Base-Base interactions energy: -376.811 where: short stacking energy: -136.358 Base-Backbone interact. energy: 4.133 local terms energy: -133.672562 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -504.970412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.970412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077766 (E_RNA) where: Base-Base interactions energy: -375.564 where: short stacking energy: -140.219 Base-Backbone interact. energy: 2.195 local terms energy: -132.708573 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -613.415243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.415243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585411 (E_RNA) where: Base-Base interactions energy: -441.952 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.575 local terms energy: -171.059029 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -51.311 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -597.181107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.458882 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.001 local terms energy: -165.610579 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.605 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -600.546899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.546899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.580276 (E_RNA) where: Base-Base interactions energy: -434.672 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.001 local terms energy: -165.907141 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -49.305 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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -589.259956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.259956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.405352 (E_RNA) where: Base-Base interactions energy: -433.945 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.042 local terms energy: -155.647053 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -592.235154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.235154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.433258 (E_RNA) where: Base-Base interactions energy: -436.237 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.002 local terms energy: -156.194779 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -579.890742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.890742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279848 (E_RNA) where: Base-Base interactions energy: -427.065 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.001 local terms energy: -153.214623 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -559.618078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.618078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986747 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.003 local terms energy: -145.934309 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -47.832 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: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -475.878182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.878182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.015918 (E_RNA) where: Base-Base interactions energy: -368.229 where: short stacking energy: -138.814 Base-Backbone interact. energy: 0.041 local terms energy: -113.827608 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -498.167928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.167928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.500553 (E_RNA) where: Base-Base interactions energy: -375.587 where: short stacking energy: -141.142 Base-Backbone interact. energy: 1.420 local terms energy: -129.333182 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -481.644447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.644447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.500965 (E_RNA) where: Base-Base interactions energy: -359.979 where: short stacking energy: -141.618 Base-Backbone interact. energy: 0.151 local terms energy: -128.533571 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 5.857 (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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -606.587197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.587197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.860379 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -176.481 Base-Backbone interact. energy: -0.001 local terms energy: -160.451357 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -51.328 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -604.280348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.280348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.732870 (E_RNA) where: Base-Base interactions energy: -443.004 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.001 local terms energy: -161.728449 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -599.902759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.166831 (E_RNA) where: Base-Base interactions energy: -438.532 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.002 local terms energy: -161.633283 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -583.722002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.867211 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.244 local terms energy: -154.853561 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.525 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -589.060231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.332683 (E_RNA) where: Base-Base interactions energy: -446.771 where: short stacking energy: -176.097 Base-Backbone interact. energy: -0.007 local terms energy: -143.170367 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -573.503192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686522 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.019 local terms energy: -143.172863 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -49.936 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: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -570.926307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.926307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227280 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.003 local terms energy: -138.576430 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -50.201 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: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -513.578432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.578432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.906512 (E_RNA) where: Base-Base interactions energy: -379.384 where: short stacking energy: -141.193 Base-Backbone interact. energy: -1.427 local terms energy: -137.095667 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 4.328 (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: 167 Temperature: 1.300000 Total energy: -481.423693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.423693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.120014 (E_RNA) where: Base-Base interactions energy: -356.837 where: short stacking energy: -130.191 Base-Backbone interact. energy: 5.201 local terms energy: -135.552702 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -481.353697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.353697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.293615 (E_RNA) where: Base-Base interactions energy: -357.565 where: short stacking energy: -130.161 Base-Backbone interact. energy: -0.156 local terms energy: -126.100217 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -601.761371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.841897 (E_RNA) where: Base-Base interactions energy: -441.706 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.001 local terms energy: -160.134915 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.755 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: 168 Temperature: 0.950000 Total energy: -602.960086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.960086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102265 (E_RNA) where: Base-Base interactions energy: -449.875 where: short stacking energy: -176.229 Base-Backbone interact. energy: -0.040 local terms energy: -153.187350 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -602.383747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.383747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.662048 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -174.135 Base-Backbone interact. energy: -0.002 local terms energy: -162.656945 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -592.391390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.391390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796473 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.042 local terms energy: -160.893105 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -582.254184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.298942 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.004 local terms energy: -161.635155 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -569.418963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764253 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.002 local terms energy: -148.893189 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -570.887295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.887295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150842 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.000 local terms energy: -133.819480 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -502.734806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.734806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.708421 (E_RNA) where: Base-Base interactions energy: -381.846 where: short stacking energy: -140.837 Base-Backbone interact. energy: -1.236 local terms energy: -120.626419 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -493.602193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.602193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.451782 (E_RNA) where: Base-Base interactions energy: -351.885 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.508 local terms energy: -145.058050 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -483.569732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.569732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.783445 (E_RNA) where: Base-Base interactions energy: -365.992 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.312 local terms energy: -126.719382 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -601.425381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.425381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752414 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.002 local terms energy: -160.283189 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -606.405489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.405489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.540295 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.006947 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.958 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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -595.846940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.846940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.223564 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.036 local terms energy: -167.290473 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -51.314 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -586.510260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.858993 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.416 local terms energy: -154.897604 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -591.670045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.670045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.135940 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.005 local terms energy: -166.074822 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -587.033520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.033520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.080887 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.001 local terms energy: -154.749386 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -572.031032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.031032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.225154 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.014 local terms energy: -145.381492 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -49.183 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -512.502673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.502673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.952459 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.056 local terms energy: -123.937550 where: bonds (distance) C4'-P energy: -7.705 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -490.025835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.025835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.761637 (E_RNA) where: Base-Base interactions energy: -359.769 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.008 local terms energy: -132.117563 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -469.107036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.107036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.346821 (E_RNA) where: Base-Base interactions energy: -352.029 where: short stacking energy: -136.216 Base-Backbone interact. energy: 7.735 local terms energy: -128.053151 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -33.860 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -614.054395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.054395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.208968 (E_RNA) where: Base-Base interactions energy: -447.491 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.004 local terms energy: -166.714279 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -51.752 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -606.622196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.622196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.726014 (E_RNA) where: Base-Base interactions energy: -446.283 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.005 local terms energy: -160.437345 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.524 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -589.732800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.732800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899548 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.003 local terms energy: -152.577891 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -590.117513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.117513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271046 (E_RNA) where: Base-Base interactions energy: -445.543 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.000 local terms energy: -144.727430 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.484 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -579.245671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599868 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.049 local terms energy: -152.154252 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -49.583 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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -579.517199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743816 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.288 local terms energy: -155.663325 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.826 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: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -579.761653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.761653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014302 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.003 local terms energy: -159.922569 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.790 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -501.494691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.494691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.298134 (E_RNA) where: Base-Base interactions energy: -377.734 where: short stacking energy: -134.015 Base-Backbone interact. energy: -1.151 local terms energy: -123.412705 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -481.772830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.772830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.064696 (E_RNA) where: Base-Base interactions energy: -355.499 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.046 local terms energy: -128.520219 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -480.284191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.284191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.578900 (E_RNA) where: Base-Base interactions energy: -369.817 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.082 local terms energy: -112.679852 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -620.841582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.841582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.014407 (E_RNA) where: Base-Base interactions energy: -451.938 where: short stacking energy: -177.238 Base-Backbone interact. energy: -0.002 local terms energy: -169.074366 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -50.535 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -609.923524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.923524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.256193 (E_RNA) where: Base-Base interactions energy: -440.465 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.001 local terms energy: -170.661006 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -590.339916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.339916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.480506 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.002 local terms energy: -160.059213 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.255 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: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -593.218079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.218079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.875930 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.002 local terms energy: -156.395477 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.297 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: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -585.948241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990646 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.002 local terms energy: -149.010039 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.637 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: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -575.280483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.280483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509549 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.010 local terms energy: -162.698867 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.914 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: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -572.903173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146588 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.005 local terms energy: -151.644726 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -521.983981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.983981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.857423 (E_RNA) where: Base-Base interactions energy: -374.278 where: short stacking energy: -136.991 Base-Backbone interact. energy: 0.711 local terms energy: -149.290206 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -471.009520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.009520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.404324 (E_RNA) where: Base-Base interactions energy: -343.392 where: short stacking energy: -133.495 Base-Backbone interact. energy: -0.350 local terms energy: -142.178962 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.516 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -483.976692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.976692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.967782 (E_RNA) where: Base-Base interactions energy: -361.360 where: short stacking energy: -137.166 Base-Backbone interact. energy: 0.018 local terms energy: -123.626417 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -606.908935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.908935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.165070 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.004 local terms energy: -164.852479 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -606.788490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.788490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.007094 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.001 local terms energy: -170.259778 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -594.702845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.702845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.780962 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.002 local terms energy: -160.244331 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.952151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.952151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111918 (E_RNA) where: Base-Base interactions energy: -431.620 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.002 local terms energy: -155.490236 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -49.774 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -577.330216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.330216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.501777 (E_RNA) where: Base-Base interactions energy: -429.469 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.001 local terms energy: -148.031135 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -48.986 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -573.503441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.962918 (E_RNA) where: Base-Base interactions energy: -426.072 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.001 local terms energy: -147.889450 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -567.740143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.740143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.054779 (E_RNA) where: Base-Base interactions energy: -416.153 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.002 local terms energy: -151.900063 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -526.994679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.994679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.212819 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -137.256 Base-Backbone interact. energy: 2.080 local terms energy: -140.293723 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -39.969 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -476.480111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.480111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.992191 (E_RNA) where: Base-Base interactions energy: -338.998 where: short stacking energy: -136.682 Base-Backbone interact. energy: 0.087 local terms energy: -142.080779 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -473.894208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.894208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.332987 (E_RNA) where: Base-Base interactions energy: -351.048 where: short stacking energy: -129.455 Base-Backbone interact. energy: -0.240 local terms energy: -127.215867 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -617.975491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.975491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.070473 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.001 local terms energy: -171.557263 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -599.688105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.688105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.856090 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.004 local terms energy: -160.631937 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.573 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: 173 Temperature: 1.000000 Total energy: -601.957033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.229597 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.001 local terms energy: -165.015543 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -586.446066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.446066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.600835 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.001 local terms energy: -151.476515 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -581.299325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712656 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.156 local terms energy: -148.969740 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -575.464759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.782094 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.007 local terms energy: -143.111465 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -557.816222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.816222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.255717 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.004 local terms energy: -140.848946 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -47.320 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -521.091990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.091990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.921067 (E_RNA) where: Base-Base interactions energy: -396.046 where: short stacking energy: -143.041 Base-Backbone interact. energy: 1.673 local terms energy: -127.548337 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -472.326909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.326909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.749980 (E_RNA) where: Base-Base interactions energy: -342.639 where: short stacking energy: -126.183 Base-Backbone interact. energy: -0.015 local terms energy: -134.095698 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -535.374142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.374142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.829417 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -152.385 Base-Backbone interact. energy: 0.565 local terms energy: -136.525970 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.923 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -611.319315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.319315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.682410 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -171.130 Base-Backbone interact. energy: -0.004 local terms energy: -172.104454 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -609.230770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.230770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.370421 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -174.895 Base-Backbone interact. energy: -0.001 local terms energy: -170.883709 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -51.467 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: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -591.663332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.663332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.000858 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.001 local terms energy: -158.762027 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -583.915904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.915904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.283845 (E_RNA) where: Base-Base interactions energy: -428.722 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.001 local terms energy: -155.561013 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.894 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: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -578.543530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.616496 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.004 local terms energy: -148.891038 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.964 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: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -567.790824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.790824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.382804 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.002 local terms energy: -142.999924 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -570.874111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.874111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008030 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.002 local terms energy: -147.427406 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -515.571491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.571491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.694781 (E_RNA) where: Base-Base interactions energy: -392.841 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.097 local terms energy: -123.756874 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -41.845 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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -535.662583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.662583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.031283 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.013 local terms energy: -137.230286 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -462.819021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.819021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.876151 (E_RNA) where: Base-Base interactions energy: -340.035 where: short stacking energy: -132.159 Base-Backbone interact. energy: 1.610 local terms energy: -130.136989 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -608.168612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.168612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.465724 (E_RNA) where: Base-Base interactions energy: -440.602 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.005 local terms energy: -167.859560 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -50.524 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: 175 Temperature: 0.950000 Total energy: -604.125829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.125829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.684880 (E_RNA) where: Base-Base interactions energy: -445.761 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.124 local terms energy: -161.297347 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -585.891363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.059958 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.591 local terms energy: -155.275325 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -589.451016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.451016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851852 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.010 local terms energy: -154.027841 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -48.001 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: 175 Temperature: 1.100000 Total energy: -587.164780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.164780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.255964 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.001 local terms energy: -150.028674 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -48.129 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: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -580.433891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859311 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.013 local terms energy: -151.358297 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -567.432915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.432915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.710541 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.002 local terms energy: -138.247706 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -48.929 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -566.242373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.242373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.649466 (E_RNA) where: Base-Base interactions energy: -420.103 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.246 local terms energy: -148.542944 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -495.354728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.354728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.425098 (E_RNA) where: Base-Base interactions energy: -364.491 where: short stacking energy: -139.318 Base-Backbone interact. energy: 1.226 local terms energy: -133.159824 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -462.318461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.318461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.018969 (E_RNA) where: Base-Base interactions energy: -345.379 where: short stacking energy: -130.245 Base-Backbone interact. energy: 1.137 local terms energy: -123.690073 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -607.607555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897560 (E_RNA) where: Base-Base interactions energy: -444.841 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.001 local terms energy: -164.146579 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -605.113936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.113936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.374560 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.003 local terms energy: -161.530965 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -51.506 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -593.209755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340769 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.043 local terms energy: -159.821423 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -588.912904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116730 (E_RNA) where: Base-Base interactions energy: -432.758 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.042 local terms energy: -156.317262 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -49.164 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -581.461965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.461965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.600916 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.001 local terms energy: -155.781248 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -48.762 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: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -571.472343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.472343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.675759 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.003 local terms energy: -151.799492 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -565.703635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.703635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.232794 (E_RNA) where: Base-Base interactions energy: -427.500 where: short stacking energy: -168.465 Base-Backbone interact. energy: 0.178 local terms energy: -140.114568 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -543.258585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.258585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.752277 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.003 local terms energy: -126.986431 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -519.086123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.086123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.511239 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.352 local terms energy: -129.463040 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -40.251 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: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -426.788111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.788111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.128352 (E_RNA) where: Base-Base interactions energy: -317.402 where: short stacking energy: -132.949 Base-Backbone interact. energy: -0.627 local terms energy: -121.098771 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 12.340 (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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -603.208184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.208184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245096 (E_RNA) where: Base-Base interactions energy: -444.635 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.001 local terms energy: -159.644400 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -594.744121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.938221 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.002 local terms energy: -163.834040 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -590.147701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.337839 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.006 local terms energy: -161.835220 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -586.957414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.957414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199002 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.001 local terms energy: -150.196436 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -584.658529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.658529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.910264 (E_RNA) where: Base-Base interactions energy: -424.671 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.206 local terms energy: -160.033378 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.714 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -586.468090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.468090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.914791 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.005 local terms energy: -154.980420 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -571.560503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.731358 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.015 local terms energy: -155.569584 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -533.521322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.521322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.855752 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.005 local terms energy: -132.236342 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -495.905333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.905333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.211893 (E_RNA) where: Base-Base interactions energy: -368.994 where: short stacking energy: -130.667 Base-Backbone interact. energy: 2.176 local terms energy: -130.394054 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -429.448180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.448180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.075561 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.351 local terms energy: -124.613348 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 13.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -607.211577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.211577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526938 (E_RNA) where: Base-Base interactions energy: -443.757 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.001 local terms energy: -163.769208 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.264 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -603.395054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.395054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.535729 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.001 local terms energy: -161.729507 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -587.283635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.404311 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.008 local terms energy: -146.426783 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.671 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: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -586.290734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.290734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.735329 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -166.043 Base-Backbone interact. energy: 1.418 local terms energy: -157.399919 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.037 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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -589.788369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.862292 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.001 local terms energy: -160.941633 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -572.815979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.462965 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.001 local terms energy: -142.256485 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -50.030 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: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -580.719596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.719596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.295454 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.167 local terms energy: -152.088323 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -549.646455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.646455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.761209 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.009 local terms energy: -138.121445 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -47.381 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: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -496.538002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.538002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.968688 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -129.203 Base-Backbone interact. energy: -0.591 local terms energy: -121.729845 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -441.278100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.278100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.487812 (E_RNA) where: Base-Base interactions energy: -321.147 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.104 local terms energy: -128.237174 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 8.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -611.939897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.939897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.115666 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.001 local terms energy: -174.938364 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -52.626 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -597.479081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.621979 (E_RNA) where: Base-Base interactions energy: -434.734 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.165 local terms energy: -164.369786 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -593.392394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.540269 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.001 local terms energy: -155.945894 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.148 (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: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -587.623545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781044 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.008 local terms energy: -160.398944 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -591.853268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.853268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059133 (E_RNA) where: Base-Base interactions energy: -434.940 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.004 local terms energy: -158.131277 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -585.726841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.726841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.074338 (E_RNA) where: Base-Base interactions energy: -418.507 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.413 local terms energy: -167.155157 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -564.607912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.607912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927131 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.055 local terms energy: -146.007351 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -48.876 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: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -543.159808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.159808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.503837 (E_RNA) where: Base-Base interactions energy: -399.128 where: short stacking energy: -152.149 Base-Backbone interact. energy: 0.237 local terms energy: -144.612418 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -46.339 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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -499.885905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.885905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.799662 (E_RNA) where: Base-Base interactions energy: -374.118 where: short stacking energy: -134.181 Base-Backbone interact. energy: 1.560 local terms energy: -128.241951 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -474.300472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.300472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.756437 (E_RNA) where: Base-Base interactions energy: -347.830 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.091 local terms energy: -130.835736 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -613.168007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.168007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.234845 (E_RNA) where: Base-Base interactions energy: -445.667 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.004 local terms energy: -167.564287 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -51.912 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -596.635480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.968600 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.003 local terms energy: -171.600979 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -594.002913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.201906 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.003 local terms energy: -172.380094 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -588.016324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.016324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.179470 (E_RNA) where: Base-Base interactions energy: -432.275 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.003 local terms energy: -155.900828 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -576.287190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410276 (E_RNA) where: Base-Base interactions energy: -423.947 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.002 local terms energy: -152.461557 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -578.758569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869606 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.004 local terms energy: -151.092658 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -578.330673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688856 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.574 local terms energy: -159.464442 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.579 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -556.542142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.542142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.717431 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.009 local terms energy: -141.900170 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -45.306 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -501.021415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.021415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.582708 (E_RNA) where: Base-Base interactions energy: -381.102 where: short stacking energy: -140.637 Base-Backbone interact. energy: 1.545 local terms energy: -123.025143 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -511.063096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.063096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.795845 (E_RNA) where: Base-Base interactions energy: -378.997 where: short stacking energy: -142.369 Base-Backbone interact. energy: -0.002 local terms energy: -132.797493 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -44.551 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -613.791808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.791808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.917702 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.043 local terms energy: -174.405109 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -51.318 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -597.147461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.147461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.446957 (E_RNA) where: Base-Base interactions energy: -439.106 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.001 local terms energy: -159.091329 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -591.513551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.612039 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.002 local terms energy: -161.444624 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -596.362429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.362429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.879986 (E_RNA) where: Base-Base interactions energy: -428.616 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.003 local terms energy: -168.261801 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -586.560751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.773972 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.281 local terms energy: -154.280595 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -595.324725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.324725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.501504 (E_RNA) where: Base-Base interactions energy: -428.772 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.000 local terms energy: -166.728944 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -576.695691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298045 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.002 local terms energy: -147.726306 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -559.073086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.385234 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.019 local terms energy: -142.632751 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.141 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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -491.892583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.892583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.567340 (E_RNA) where: Base-Base interactions energy: -361.853 where: short stacking energy: -125.372 Base-Backbone interact. energy: 5.203 local terms energy: -135.917321 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -38.006 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: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -529.806500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.806500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.731394 (E_RNA) where: Base-Base interactions energy: -374.105 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.011 local terms energy: -156.615354 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -617.210530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.210530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.528022 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.242 local terms energy: -173.604696 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -609.161368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.161368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.212795 (E_RNA) where: Base-Base interactions energy: -446.249 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.009 local terms energy: -162.971215 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -600.570945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.570945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631399 (E_RNA) where: Base-Base interactions energy: -443.238 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.003 local terms energy: -157.389975 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -584.481271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.834468 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.016 local terms energy: -164.531076 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -581.416689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.416689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650132 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.321 local terms energy: -153.445814 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -48.101 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -580.883044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.396249 (E_RNA) where: Base-Base interactions energy: -423.077 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.002 local terms energy: -158.686220 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -572.709375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.896405 (E_RNA) where: Base-Base interactions energy: -419.791 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.007 local terms energy: -153.097794 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -50.584 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -544.389541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.389541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.564445 (E_RNA) where: Base-Base interactions energy: -417.868 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.009 local terms energy: -126.688100 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -47.447 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -539.954168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.954168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.374042 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.008 local terms energy: -125.239676 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -46.625 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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -491.839295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.839295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.270372 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -142.815 Base-Backbone interact. energy: 0.243 local terms energy: -111.843523 where: bonds (distance) C4'-P energy: -4.839 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -617.521233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.521233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.795180 (E_RNA) where: Base-Base interactions energy: -452.346 where: short stacking energy: -176.984 Base-Backbone interact. energy: -0.000 local terms energy: -166.148263 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -615.165900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.165900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.405231 (E_RNA) where: Base-Base interactions energy: -445.104 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.001 local terms energy: -170.300455 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -591.538731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.538731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.904008 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.008 local terms energy: -158.072951 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.608 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: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -600.546644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.546644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.730187 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.002 local terms energy: -156.014168 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.660 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: 183 Temperature: 1.100000 Total energy: -582.515012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728517 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.002 local terms energy: -142.616673 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -581.458243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.845957 (E_RNA) where: Base-Base interactions energy: -430.422 where: short stacking energy: -166.537 Base-Backbone interact. energy: 0.472 local terms energy: -151.896725 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.140 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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -562.907251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.907251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336911 (E_RNA) where: Base-Base interactions energy: -411.930 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.001 local terms energy: -151.405768 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -47.717 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -556.179056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.179056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.296816 (E_RNA) where: Base-Base interactions energy: -416.557 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.002 local terms energy: -140.733523 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -546.709257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.709257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.991656 (E_RNA) where: Base-Base interactions energy: -416.430 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.045 local terms energy: -130.516632 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -47.362 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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -505.588433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.588433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.648227 (E_RNA) where: Base-Base interactions energy: -370.591 where: short stacking energy: -139.153 Base-Backbone interact. energy: 0.239 local terms energy: -136.295821 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -610.599352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.599352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.769144 (E_RNA) where: Base-Base interactions energy: -443.360 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.001 local terms energy: -167.408377 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -605.999651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.999651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065638 (E_RNA) where: Base-Base interactions energy: -447.014 where: short stacking energy: -175.130 Base-Backbone interact. energy: -0.001 local terms energy: -159.050112 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.439 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -593.515654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.515654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.659149 (E_RNA) where: Base-Base interactions energy: -433.650 where: short stacking energy: -162.723 Base-Backbone interact. energy: 0.747 local terms energy: -162.134820 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -586.342364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.342364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772615 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.290 local terms energy: -153.986022 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -581.641055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.641055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.819635 (E_RNA) where: Base-Base interactions energy: -420.527 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.003 local terms energy: -161.993696 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -571.376020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.376020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697644 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.001 local terms energy: -146.806063 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -570.837827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.837827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338106 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.003 local terms energy: -152.046044 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -568.079591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.500662 (E_RNA) where: Base-Base interactions energy: -423.970 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.005 local terms energy: -145.572928 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -540.016438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.016438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.180788 (E_RNA) where: Base-Base interactions energy: -401.794 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.008 local terms energy: -138.378011 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -46.799 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -485.865644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.865644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.060594 (E_RNA) where: Base-Base interactions energy: -355.178 where: short stacking energy: -136.383 Base-Backbone interact. energy: -2.851 local terms energy: -131.031371 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -617.106503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.106503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.411460 (E_RNA) where: Base-Base interactions energy: -444.300 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.001 local terms energy: -173.110504 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -605.277656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.563110 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.001 local terms energy: -167.809730 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -594.822737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.822737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017890 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -162.147 Base-Backbone interact. energy: 1.130 local terms energy: -163.529624 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -586.758528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.260766 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.003 local terms energy: -153.710512 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -50.682 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -581.694255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.441736 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.280 local terms energy: -150.552234 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -585.260418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.260418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467511 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.281 local terms energy: -145.637849 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -52.170 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -571.412612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.412612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.562113 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.006 local terms energy: -149.028852 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -557.467382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.467382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.696055 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.001 local terms energy: -138.544147 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.437 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: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -555.040112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.040112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.935856 (E_RNA) where: Base-Base interactions energy: -405.792 where: short stacking energy: -159.074 Base-Backbone interact. energy: -1.384 local terms energy: -148.760560 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -48.660 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -489.540099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.540099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.280731 (E_RNA) where: Base-Base interactions energy: -360.956 where: short stacking energy: -133.676 Base-Backbone interact. energy: 1.034 local terms energy: -130.357867 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -40.762 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: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -614.004468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.004468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.154506 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.002 local terms energy: -170.832773 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -604.412271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.412271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.710287 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.002 local terms energy: -169.996524 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -598.852419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.852419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.006232 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.004 local terms energy: -162.963118 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -580.384064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.384064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.608228 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.214 local terms energy: -153.445630 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -46.687 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -587.512697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.512697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.919831 (E_RNA) where: Base-Base interactions energy: -428.898 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.001 local terms energy: -159.825919 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -574.147041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.418403 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.043 local terms energy: -154.933783 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -571.889633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070643 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.160 local terms energy: -153.162627 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -555.849416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082567 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.587 local terms energy: -135.592274 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -47.206 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: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -538.069045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.069045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.627557 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.029 local terms energy: -130.678055 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -498.264382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.264382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.216835 (E_RNA) where: Base-Base interactions energy: -372.463 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.836 local terms energy: -125.917936 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -40.206 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.147612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.147612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.231551 (E_RNA) where: Base-Base interactions energy: -448.973 where: short stacking energy: -175.358 Base-Backbone interact. energy: -0.046 local terms energy: -159.212188 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -49.882 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -615.025748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.025748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.369879 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.001 local terms energy: -172.398514 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -589.312825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.312825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.645539 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.496 local terms energy: -158.818795 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -589.734118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.940506 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -173.191 Base-Backbone interact. energy: -0.008 local terms energy: -154.306715 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -51.134 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: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -585.672387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.672387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036063 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.001 local terms energy: -162.424573 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.750 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: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -564.041069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.041069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.253794 (E_RNA) where: Base-Base interactions energy: -427.705 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.000 local terms energy: -136.548203 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.377 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: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -559.381582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.507936 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.001 local terms energy: -137.086529 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -45.224 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: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -557.394782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.394782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.609033 (E_RNA) where: Base-Base interactions energy: -426.058 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.006 local terms energy: -132.872395 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -544.908419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.908419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268751 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.007 local terms energy: -131.733909 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -483.541960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.541960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.235603 (E_RNA) where: Base-Base interactions energy: -366.087 where: short stacking energy: -131.544 Base-Backbone interact. energy: -0.419 local terms energy: -121.729132 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -616.219493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.219493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.735140 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.001 local terms energy: -171.440102 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -591.196146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364151 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.002 local terms energy: -161.139840 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.793 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -598.566306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.566306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078138 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.000 local terms energy: -157.514652 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -582.548636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.548636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708862 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.059 local terms energy: -154.025738 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -50.977 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: 188 Temperature: 1.100000 Total energy: -600.368746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442867 (E_RNA) where: Base-Base interactions energy: -440.316 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.001 local terms energy: -160.166515 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -576.561144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.561144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.953843 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.002 local terms energy: -149.491567 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -570.607051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.628557 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.005 local terms energy: -140.932882 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.203 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: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -561.846351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.846351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180410 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.017 local terms energy: -140.117102 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -548.600427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.600427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.839993 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.608 local terms energy: -139.342407 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -468.174475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.174475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.930561 (E_RNA) where: Base-Base interactions energy: -350.091 where: short stacking energy: -123.984 Base-Backbone interact. energy: -0.269 local terms energy: -119.571202 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -615.942153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.942153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.203889 (E_RNA) where: Base-Base interactions energy: -444.786 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.003 local terms energy: -171.798298 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -604.373079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.373079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.587427 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.247 local terms energy: -170.388619 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.102 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -592.472033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.472033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.662525 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.157 local terms energy: -157.629131 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -591.192914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.535818 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.001 local terms energy: -156.385950 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -570.739679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107141 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.006 local terms energy: -147.333155 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -576.459841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.459841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.716918 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.023 local terms energy: -147.402308 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -50.035 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -573.696943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.139493 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.004 local terms energy: -162.813453 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -547.297045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.297045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.819658 (E_RNA) where: Base-Base interactions energy: -413.611 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.008 local terms energy: -134.200874 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -541.001177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.001177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.155646 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.005 local terms energy: -139.545375 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -512.234146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.234146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.608095 (E_RNA) where: Base-Base interactions energy: -388.996 where: short stacking energy: -149.851 Base-Backbone interact. energy: 1.931 local terms energy: -125.543990 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -39.723 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: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -614.099438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.099438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.355480 (E_RNA) where: Base-Base interactions energy: -450.861 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.157 local terms energy: -163.337560 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -604.082234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.082234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.248985 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.004 local terms energy: -170.738311 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -51.885 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -605.599955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.599955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.708679 (E_RNA) where: Base-Base interactions energy: -436.196 where: short stacking energy: -171.597 Base-Backbone interact. energy: 0.459 local terms energy: -169.971809 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.513 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -602.822578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.822578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926432 (E_RNA) where: Base-Base interactions energy: -450.237 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.156 local terms energy: -153.476715 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -578.937447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.937447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246534 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.157 local terms energy: -155.296698 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -580.857205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312444 (E_RNA) where: Base-Base interactions energy: -425.213 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.001 local terms energy: -156.098258 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -558.569782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.003710 (E_RNA) where: Base-Base interactions energy: -406.244 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.368 local terms energy: -152.391379 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -43.315 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: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -564.022866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.022866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.671685 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -151.872 Base-Backbone interact. energy: -0.018 local terms energy: -150.472316 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.200 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: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -525.392790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.392790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.836552 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.024 local terms energy: -146.428748 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 2.444 (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: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -551.945526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.945526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.436951 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.018 local terms energy: -139.832292 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.532 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: 191 Temperature: 0.900000 Total energy: -607.561518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.561518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.822114 (E_RNA) where: Base-Base interactions energy: -439.549 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.044 local terms energy: -168.229590 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -614.732726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.732726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.755543 (E_RNA) where: Base-Base interactions energy: -448.364 where: short stacking energy: -174.493 Base-Backbone interact. energy: -0.001 local terms energy: -166.390997 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -50.751 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: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -600.844439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.844439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.066107 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.002 local terms energy: -164.354935 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.570 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -585.415112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.693743 (E_RNA) where: Base-Base interactions energy: -425.020 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.012 local terms energy: -160.661600 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -589.144521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.144521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.529187 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.239 local terms energy: -150.265726 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -583.823608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.823608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038668 (E_RNA) where: Base-Base interactions energy: -433.492 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.001 local terms energy: -150.545561 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -566.091258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.091258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.583169 (E_RNA) where: Base-Base interactions energy: -420.178 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.028 local terms energy: -146.377267 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -552.669816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.669816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159679 (E_RNA) where: Base-Base interactions energy: -404.490 where: short stacking energy: -152.732 Base-Backbone interact. energy: 0.838 local terms energy: -150.832333 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -523.404540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.404540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.545955 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -139.045 Base-Backbone interact. energy: 1.045 local terms energy: -145.382878 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -42.710 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: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -553.098017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.098017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.447313 (E_RNA) where: Base-Base interactions energy: -406.834 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.003 local terms energy: -146.610410 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -47.041 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: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -610.728248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.728248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.912578 (E_RNA) where: Base-Base interactions energy: -454.881 where: short stacking energy: -179.787 Base-Backbone interact. energy: -0.001 local terms energy: -156.030608 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -598.626324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.626324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106459 (E_RNA) where: Base-Base interactions energy: -437.007 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.003 local terms energy: -162.096644 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -598.382945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.382945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563439 (E_RNA) where: Base-Base interactions energy: -440.699 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.001 local terms energy: -157.863004 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -52.070 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: 192 Temperature: 1.050000 Total energy: -588.795546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931837 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -167.951 Base-Backbone interact. energy: 1.796 local terms energy: -152.660354 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -584.604743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992065 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.001 local terms energy: -152.502161 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -595.132324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308494 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.281 local terms energy: -160.311694 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -577.583995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.583995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213873 (E_RNA) where: Base-Base interactions energy: -424.698 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.002 local terms energy: -153.513789 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -566.186836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.186836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.859230 (E_RNA) where: Base-Base interactions energy: -415.153 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.047 local terms energy: -152.130139 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -557.560805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.012726 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -166.150 Base-Backbone interact. energy: 0.153 local terms energy: -136.213088 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -9.850 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -48.992 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: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -527.308407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.308407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.437175 (E_RNA) where: Base-Base interactions energy: -392.295 where: short stacking energy: -149.247 Base-Backbone interact. energy: 3.229 local terms energy: -139.371421 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -42.011 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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -610.764657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.764657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.819495 (E_RNA) where: Base-Base interactions energy: -440.220 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.041 local terms energy: -170.558515 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -610.935487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.935487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.060295 (E_RNA) where: Base-Base interactions energy: -444.560 where: short stacking energy: -176.418 Base-Backbone interact. energy: -0.005 local terms energy: -167.523258 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -590.032557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.032557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188119 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.304 local terms energy: -156.798457 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -595.953381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.953381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.468642 (E_RNA) where: Base-Base interactions energy: -438.414 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.002 local terms energy: -158.052778 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.238 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -589.109752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.109752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.661544 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.003 local terms energy: -154.476622 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -53.109 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: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -586.584570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.584570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655213 (E_RNA) where: Base-Base interactions energy: -435.113 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.000 local terms energy: -151.541358 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -48.744 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -559.481371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.481371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.481371 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.043 local terms energy: -149.168935 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -49.445 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -561.837410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.837410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.064653 (E_RNA) where: Base-Base interactions energy: -421.462 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.291 local terms energy: -140.312364 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.140 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -571.890355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.890355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.279574 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.211 local terms energy: -152.850612 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.681 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: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -502.878835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.878835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.172012 (E_RNA) where: Base-Base interactions energy: -380.795 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.352 local terms energy: -122.024497 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -622.253162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.253162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.484247 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -174.192 Base-Backbone interact. energy: -0.003 local terms energy: -177.259947 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -51.880 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: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -607.367487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.367487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.658127 (E_RNA) where: Base-Base interactions energy: -438.967 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.279 local terms energy: -168.411527 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -596.367025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.100532 (E_RNA) where: Base-Base interactions energy: -443.177 where: short stacking energy: -174.415 Base-Backbone interact. energy: -0.001 local terms energy: -153.922419 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -50.922 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -583.026749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.026749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.269886 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.062 local terms energy: -158.002362 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -48.860 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -588.821878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.821878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142520 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.005 local terms energy: -159.929203 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -51.492 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: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -589.533022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.533022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046381 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.001 local terms energy: -161.198216 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.784 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -571.124509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.124509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395680 (E_RNA) where: Base-Base interactions energy: -418.188 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.087 local terms energy: -153.120343 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -46.641 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: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -553.376077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.376077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.336088 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.289 local terms energy: -144.997557 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -49.390 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -504.897877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.897877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.904728 (E_RNA) where: Base-Base interactions energy: -372.504 where: short stacking energy: -135.900 Base-Backbone interact. energy: 1.252 local terms energy: -134.652856 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -38.646 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -546.667457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.667457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.386231 (E_RNA) where: Base-Base interactions energy: -403.239 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.001 local terms energy: -145.470010 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.719 (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: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -617.218070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.218070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.347582 (E_RNA) where: Base-Base interactions energy: -447.523 where: short stacking energy: -171.006 Base-Backbone interact. energy: -0.000 local terms energy: -169.824450 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -609.699127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.699127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.829624 (E_RNA) where: Base-Base interactions energy: -439.711 where: short stacking energy: -173.769 Base-Backbone interact. energy: -0.000 local terms energy: -170.117704 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -593.771021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.964681 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.001 local terms energy: -153.007440 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -599.865238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.322446 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.003 local terms energy: -166.631545 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -577.774510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917500 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.014 local terms energy: -146.678876 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.292 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: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -581.847685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.847685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066886 (E_RNA) where: Base-Base interactions energy: -425.377 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.015 local terms energy: -156.675541 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -47.299 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -555.951128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.951128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.234147 (E_RNA) where: Base-Base interactions energy: -413.575 where: short stacking energy: -151.808 Base-Backbone interact. energy: 0.640 local terms energy: -143.299734 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -46.729 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: 195 Temperature: 1.250000 Total energy: -570.985796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.985796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.477718 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.074 local terms energy: -150.627140 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -515.055240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.055240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.565312 (E_RNA) where: Base-Base interactions energy: -381.161 where: short stacking energy: -135.451 Base-Backbone interact. energy: -0.136 local terms energy: -134.268789 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -34.328 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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -550.141656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.141656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699773 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.002 local terms energy: -135.545811 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -48.575 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: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -607.614924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.614924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739726 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.163 local terms energy: -166.257639 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -606.520010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.520010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940250 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.000 local terms energy: -174.517376 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -603.066076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.066076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.275740 (E_RNA) where: Base-Base interactions energy: -440.152 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.280 local terms energy: -162.844444 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -50.537 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: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -593.352538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804642 (E_RNA) where: Base-Base interactions energy: -432.054 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.001 local terms energy: -161.749741 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -570.820485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006440 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.013 local terms energy: -148.431267 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -578.101130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460722 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.004 local terms energy: -150.662515 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -573.129974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.129974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.297077 (E_RNA) where: Base-Base interactions energy: -419.431 where: short stacking energy: -160.895 Base-Backbone interact. energy: 0.081 local terms energy: -153.946788 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.348 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: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -560.571829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.999295 (E_RNA) where: Base-Base interactions energy: -414.432 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.017 local terms energy: -146.550546 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -47.571 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -555.575869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.575869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.041365 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.004 local terms energy: -133.559978 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -480.390597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.390597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.789116 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -134.694 Base-Backbone interact. energy: 0.868 local terms energy: -116.194318 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -606.322043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.322043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.683026 (E_RNA) where: Base-Base interactions energy: -440.185 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.123 local terms energy: -166.375414 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -52.102 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -602.689231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.689231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.966432 (E_RNA) where: Base-Base interactions energy: -439.911 where: short stacking energy: -171.761 Base-Backbone interact. energy: -0.000 local terms energy: -163.055180 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -608.071416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.071416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.198559 (E_RNA) where: Base-Base interactions energy: -454.060 where: short stacking energy: -175.724 Base-Backbone interact. energy: -0.001 local terms energy: -154.849856 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -579.817023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142086 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.002 local terms energy: -156.866465 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.298 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -593.739375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.844136 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.122 local terms energy: -163.226014 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -574.991460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.991460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855443 (E_RNA) where: Base-Base interactions energy: -410.804 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.239 local terms energy: -164.812486 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -51.099 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: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -569.973891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.973891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.412607 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.172 local terms energy: -152.679655 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.639 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: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -556.600436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.600436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.959397 (E_RNA) where: Base-Base interactions energy: -415.013 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.001 local terms energy: -142.613452 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -561.779929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.779929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149466 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.001 local terms energy: -141.630159 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -464.241961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.241961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.173683 (E_RNA) where: Base-Base interactions energy: -349.531 where: short stacking energy: -127.898 Base-Backbone interact. energy: -0.627 local terms energy: -117.015908 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -605.348233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.348233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.470320 (E_RNA) where: Base-Base interactions energy: -446.872 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.006 local terms energy: -158.592350 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -50.751 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: 198 Temperature: 0.950000 Total energy: -602.648782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.648782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.856172 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.001 local terms energy: -162.443621 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -48.943 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: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -593.453780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.453780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.041017 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.001 local terms energy: -157.320597 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -49.168 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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -588.204891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.204891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.323748 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.002 local terms energy: -155.402932 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.674 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -589.071458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.071458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.185184 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.001 local terms energy: -154.640096 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -593.244776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.244776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.464669 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.001 local terms energy: -157.327788 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -49.940 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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -574.694132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.040981 (E_RNA) where: Base-Base interactions energy: -424.275 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.001 local terms energy: -150.765401 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -48.128 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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -564.434628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.434628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.701713 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.001 local terms energy: -144.490574 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -554.264306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.264306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.660342 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.003 local terms energy: -136.183230 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -469.747215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.747215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.260791 (E_RNA) where: Base-Base interactions energy: -350.952 where: short stacking energy: -122.117 Base-Backbone interact. energy: 0.137 local terms energy: -122.445965 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -609.764477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.764477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.958863 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.002 local terms energy: -169.574707 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.998 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: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -603.207071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.207071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.797986 (E_RNA) where: Base-Base interactions energy: -443.268 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.247 local terms energy: -160.283289 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -588.719670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.230548 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.001 local terms energy: -155.485624 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -599.262272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.550982 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.001 local terms energy: -159.568672 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -588.247632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.599560 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.001 local terms energy: -158.837397 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -585.464472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.464472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.764890 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.015 local terms energy: -146.428110 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -573.788057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.788057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.083994 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.041 local terms energy: -144.150983 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -47.409 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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -551.196851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.196851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.813797 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.021 local terms energy: -140.459575 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -560.071360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.071360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394242 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.000 local terms energy: -148.181190 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -478.750134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.750134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.907509 (E_RNA) where: Base-Base interactions energy: -364.519 where: short stacking energy: -133.289 Base-Backbone interact. energy: 1.809 local terms energy: -119.197227 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -605.347752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.347752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.553385 (E_RNA) where: Base-Base interactions energy: -439.471 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.000 local terms energy: -166.081762 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.590 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -602.197917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.197917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.356357 (E_RNA) where: Base-Base interactions energy: -440.754 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.001 local terms energy: -161.601142 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -607.014658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.014658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.156444 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.003 local terms energy: -174.343308 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -588.601267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.601267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.110868 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.001 local terms energy: -156.540496 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -585.331469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.331469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618727 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.001 local terms energy: -154.414972 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -576.273608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798769 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.002 local terms energy: -154.405952 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -48.530 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: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -572.770007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.393688 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.001 local terms energy: -158.075326 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -542.389379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.389379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.787029 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.295 local terms energy: -123.518869 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -47.299 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -563.434904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.434904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021503 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.010 local terms energy: -154.342095 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -475.862815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.862815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.587363 (E_RNA) where: Base-Base interactions energy: -361.475 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.895 local terms energy: -119.216978 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -617.769772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.769772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.041979 (E_RNA) where: Base-Base interactions energy: -448.588 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.041 local terms energy: -169.412810 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -604.876621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.876621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.033653 (E_RNA) where: Base-Base interactions energy: -446.380 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.158 local terms energy: -158.495281 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -48.835 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -599.887001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086179 (E_RNA) where: Base-Base interactions energy: -441.645 where: short stacking energy: -166.352 Base-Backbone interact. energy: 0.574 local terms energy: -159.755034 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -590.810328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.810328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002605 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.001 local terms energy: -160.015666 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -47.490 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: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -578.616841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.347402 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.001 local terms energy: -148.466575 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -573.628086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.628086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.339896 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.002 local terms energy: -152.494623 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.620 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -569.885098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.885098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.144546 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.000 local terms energy: -144.922252 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -48.129 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: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -549.722071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.722071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209858 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.001 local terms energy: -153.133174 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -45.072 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -545.196451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.196451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.920068 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.723 local terms energy: -129.927675 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -490.889154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.889154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.852354 (E_RNA) where: Base-Base interactions energy: -368.213 where: short stacking energy: -141.142 Base-Backbone interact. energy: -1.381 local terms energy: -125.258381 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -607.957256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.957256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.123708 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.042 local terms energy: -163.375167 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -48.292 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: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -612.752991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.752991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.936383 (E_RNA) where: Base-Base interactions energy: -443.885 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.003 local terms energy: -169.048376 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -50.185 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: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -603.374630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.374630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.657862 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.013 local terms energy: -160.980941 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -586.022177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.022177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.378576 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.006 local terms energy: -159.544449 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.702 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -590.865172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020162 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.007 local terms energy: -149.940409 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.785 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: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -579.147390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.262165 (E_RNA) where: Base-Base interactions energy: -433.179 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.001 local terms energy: -146.082561 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.658 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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -571.192813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.192813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.341772 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.004 local terms energy: -152.650852 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -570.424679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.424679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.920862 (E_RNA) where: Base-Base interactions energy: -424.358 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.004 local terms energy: -146.559411 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -497.355544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.355544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.311037 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -138.082 Base-Backbone interact. energy: -0.666 local terms energy: -115.136857 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -541.479711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.479711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.877656 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.127 local terms energy: -125.491319 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -618.582771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.582771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.720352 (E_RNA) where: Base-Base interactions energy: -447.780 where: short stacking energy: -175.401 Base-Backbone interact. energy: -0.245 local terms energy: -170.695242 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -606.565687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.565687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797617 (E_RNA) where: Base-Base interactions energy: -439.419 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.001 local terms energy: -167.378314 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -607.000189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.291844 (E_RNA) where: Base-Base interactions energy: -445.446 where: short stacking energy: -174.299 Base-Backbone interact. energy: 0.132 local terms energy: -161.978031 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -589.081434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.081434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.118109 (E_RNA) where: Base-Base interactions energy: -428.193 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.123 local terms energy: -161.021248 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -590.953997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.270187 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.001 local terms energy: -160.234880 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -571.904867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149498 (E_RNA) where: Base-Base interactions energy: -420.490 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.001 local terms energy: -151.732995 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -580.030603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.030603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535077 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.002 local terms energy: -158.401102 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -569.509757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.509757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871395 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.001 local terms energy: -149.183753 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.027 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -501.042348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.042348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.283259 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.453 local terms energy: -118.878216 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -536.409318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.409318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.835348 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -151.166 Base-Backbone interact. energy: 0.105 local terms energy: -142.307717 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -48.666 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -616.022062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.022062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.452796 (E_RNA) where: Base-Base interactions energy: -448.071 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.000 local terms energy: -168.381545 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -49.978 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: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -596.151057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.151057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.599298 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.020 local terms energy: -161.929067 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -593.122981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.260579 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.001 local terms energy: -159.039444 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -595.628337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.628337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.731155 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.001 local terms energy: -158.695644 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -593.223931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257972 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.286 local terms energy: -154.360261 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -51.061 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -570.172790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.172790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.337672 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.576 local terms energy: -154.077963 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -568.518164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.425941 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.000 local terms energy: -153.013627 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -568.577428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.728684 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.001 local terms energy: -144.337428 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -48.277 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: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -538.115806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.115806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.999553 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.056 local terms energy: -137.145995 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -510.699357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.699357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.325391 (E_RNA) where: Base-Base interactions energy: -376.766 where: short stacking energy: -133.320 Base-Backbone interact. energy: -0.091 local terms energy: -134.468367 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -608.525522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.525522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.796328 (E_RNA) where: Base-Base interactions energy: -444.716 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.041 local terms energy: -164.039236 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -52.097 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: 205 Temperature: 0.950000 Total energy: -598.942636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.184609 (E_RNA) where: Base-Base interactions energy: -438.653 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.003 local terms energy: -160.528163 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.924 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -592.813393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.813393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859034 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.000 local terms energy: -167.313900 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.143 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: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -593.067925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158355 (E_RNA) where: Base-Base interactions energy: -436.866 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.002 local terms energy: -156.538348 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -578.211690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.211690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.452293 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.023 local terms energy: -154.845258 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -46.945 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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -571.371070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.371070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.664821 (E_RNA) where: Base-Base interactions energy: -420.128 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.003 local terms energy: -151.533850 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -571.482929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916936 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.002 local terms energy: -156.191370 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -557.359240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.359240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862052 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.126 local terms energy: -140.601280 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -548.199053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.199053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.725383 (E_RNA) where: Base-Base interactions energy: -412.477 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.248 local terms energy: -136.000363 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -46.549 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -507.142716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.142716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.518042 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -133.583 Base-Backbone interact. energy: -1.407 local terms energy: -127.269319 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -36.807 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -618.199957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.199957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.238871 (E_RNA) where: Base-Base interactions energy: -451.630 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.000 local terms energy: -166.608689 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -603.085041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.085041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.186241 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.001 local terms energy: -167.267524 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -602.059500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.059500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.248742 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.001 local terms energy: -162.848774 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -601.087307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.087307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.314676 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.007 local terms energy: -162.209303 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -582.872912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.872912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.175793 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.575 local terms energy: -146.694479 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -50.310 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -569.739141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.739141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.044718 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -166.129 Base-Backbone interact. energy: 1.055 local terms energy: -143.051742 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.983 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -569.303137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.303137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477375 (E_RNA) where: Base-Base interactions energy: -420.110 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.006 local terms energy: -149.786477 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -563.710458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011648 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.137 local terms energy: -144.001411 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -551.711329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.711329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.546445 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.002 local terms energy: -136.506728 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -50.376 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: 206 Temperature: 1.350000 Total energy: -493.885977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.885977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.506402 (E_RNA) where: Base-Base interactions energy: -356.031 where: short stacking energy: -131.219 Base-Backbone interact. energy: 0.093 local terms energy: -139.568445 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -607.282228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.282228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397011 (E_RNA) where: Base-Base interactions energy: -436.311 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.000 local terms energy: -171.085832 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -602.142274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.142274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.194731 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.001 local terms energy: -170.017278 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -51.799 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -592.263614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.263614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761655 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.005 local terms energy: -156.769816 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -588.200596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.553538 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -162.347984 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -580.796648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.287897 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.001 local terms energy: -152.316917 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.805 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -570.225213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.225213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468974 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.007 local terms energy: -144.024351 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -565.650792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.847422 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.002 local terms energy: -150.065477 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -49.518 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: 207 Temperature: 1.250000 Total energy: -550.976639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.976639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167104 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.002 local terms energy: -148.765574 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -48.295 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -567.244176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.594434 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.355 local terms energy: -143.964272 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -48.759 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: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -482.649176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.649176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.056309 (E_RNA) where: Base-Base interactions energy: -366.363 where: short stacking energy: -123.723 Base-Backbone interact. energy: -1.175 local terms energy: -119.518207 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -604.147172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.147172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.232706 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.001 local terms energy: -163.090059 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -49.436 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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -607.554296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.554296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711554 (E_RNA) where: Base-Base interactions energy: -445.459 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.001 local terms energy: -162.250749 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -50.048 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: 208 Temperature: 1.000000 Total energy: -601.221946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.221946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627593 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.001 local terms energy: -161.728608 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -588.752855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.752855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951824 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.000 local terms energy: -166.360504 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -47.828 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -569.904551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.266919 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.001 local terms energy: -146.773749 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -569.781856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162934 (E_RNA) where: Base-Base interactions energy: -411.702 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.013 local terms energy: -158.448292 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -47.631 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -556.660819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.660819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054194 (E_RNA) where: Base-Base interactions energy: -415.977 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.007 local terms energy: -143.691727 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -562.871347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.871347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226112 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.001 local terms energy: -147.005387 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -571.801325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.801325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.057414 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.002 local terms energy: -156.226946 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.043 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: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -497.142731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.142731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.132770 (E_RNA) where: Base-Base interactions energy: -365.602 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.754 local terms energy: -133.776715 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -607.742821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976162 (E_RNA) where: Base-Base interactions energy: -442.848 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.003 local terms energy: -165.124778 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -600.330127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.335620 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.001 local terms energy: -164.219865 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.005 (S_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: 209 Temperature: 1.000000 Total energy: -607.936969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.936969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330402 (E_RNA) where: Base-Base interactions energy: -442.569 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.001 local terms energy: -165.760637 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -582.958532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.958532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.210540 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.002 local terms energy: -153.021942 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.832 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: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -575.489498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.489498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743536 (E_RNA) where: Base-Base interactions energy: -433.812 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.001 local terms energy: -141.930024 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -48.794 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -561.279028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.456918 (E_RNA) where: Base-Base interactions energy: -414.430 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.007 local terms energy: -147.020218 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -47.977 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: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -569.241724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.425654 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.015 local terms energy: -150.312948 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -566.767104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381642 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.576 local terms energy: -142.244809 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -7.428 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -560.322798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.534129 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.863 local terms energy: -155.141354 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -51.181 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: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -492.889873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.889873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.955481 (E_RNA) where: Base-Base interactions energy: -368.260 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.545 local terms energy: -126.151004 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -37.001 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -618.596256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.596256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.636753 (E_RNA) where: Base-Base interactions energy: -454.490 where: short stacking energy: -176.281 Base-Backbone interact. energy: -0.000 local terms energy: -164.146868 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.870 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -609.184687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.184687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.275553 (E_RNA) where: Base-Base interactions energy: -448.809 where: short stacking energy: -178.222 Base-Backbone interact. energy: -0.575 local terms energy: -159.892077 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -600.532612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.532612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811987 (E_RNA) where: Base-Base interactions energy: -441.086 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.001 local terms energy: -159.725013 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.034 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -584.888258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.110889 (E_RNA) where: Base-Base interactions energy: -438.367 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.004 local terms energy: -146.740508 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -595.345447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.345447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624368 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.003 local terms energy: -166.076140 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.898 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -587.091787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.091787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502900 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -171.242 Base-Backbone interact. energy: 0.991 local terms energy: -153.772829 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -50.006 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: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -584.787921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.953791 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.006 local terms energy: -157.607372 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.801 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: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -558.427961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.427961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.788270 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.008 local terms energy: -141.968536 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -50.147 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -552.487038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.487038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.977446 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -150.451 Base-Backbone interact. energy: -0.002 local terms energy: -150.277274 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -506.023048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.023048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.688881 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -143.378 Base-Backbone interact. energy: 2.513 local terms energy: -129.503242 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -606.140058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.140058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.313683 (E_RNA) where: Base-Base interactions energy: -437.325 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.005 local terms energy: -168.983497 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -604.246564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591730 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.041 local terms energy: -170.389497 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -604.592009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.592009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.240933 (E_RNA) where: Base-Base interactions energy: -434.193 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.001 local terms energy: -171.047082 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -595.780730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932992 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.042 local terms energy: -156.032969 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -50.557 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -582.150151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553375 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.001 local terms energy: -152.034149 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -564.281249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.281249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571549 (E_RNA) where: Base-Base interactions energy: -420.204 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.232 local terms energy: -144.584065 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -563.679262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.679262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.907498 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.003 local terms energy: -149.971146 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -47.279 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: 211 Temperature: 1.250000 Total energy: -573.365373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.365373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.662319 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.001 local terms energy: -151.418241 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.201 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -553.858562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.858562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.187168 (E_RNA) where: Base-Base interactions energy: -406.685 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.123 local terms energy: -147.379160 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -47.940 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: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -500.473839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.473839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.544820 (E_RNA) where: Base-Base interactions energy: -375.943 where: short stacking energy: -136.240 Base-Backbone interact. energy: 0.503 local terms energy: -126.104887 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -605.710355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.710355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.003102 (E_RNA) where: Base-Base interactions energy: -441.188 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.001 local terms energy: -164.814612 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.869 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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -611.642750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.642750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894464 (E_RNA) where: Base-Base interactions energy: -443.543 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.164 local terms energy: -168.187377 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -600.944111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.535420 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.289 local terms energy: -169.280223 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.921 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -585.499714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.049922 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.001 local terms energy: -159.087523 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -49.080 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: 212 Temperature: 1.100000 Total energy: -585.275541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.275541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.704809 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.042 local terms energy: -152.388937 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.826 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: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -590.825518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.863204 (E_RNA) where: Base-Base interactions energy: -438.538 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.004 local terms energy: -152.321737 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -567.662681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873693 (E_RNA) where: Base-Base interactions energy: -414.362 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.001 local terms energy: -153.510562 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -569.090600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.090600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.435870 (E_RNA) where: Base-Base interactions energy: -428.063 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.166 local terms energy: -141.206671 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -518.587415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.308100 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -145.530 Base-Backbone interact. energy: 0.180 local terms energy: -127.525798 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -36.217 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: 212 Temperature: 1.350000 Total energy: -550.019305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.183440 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.002 local terms energy: -151.673456 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -50.448 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -612.033006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.033006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.287150 (E_RNA) where: Base-Base interactions energy: -448.059 where: short stacking energy: -175.066 Base-Backbone interact. energy: -0.008 local terms energy: -164.219584 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.447 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: 213 Temperature: 0.950000 Total energy: -600.594647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.594647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.053673 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.005 local terms energy: -164.906659 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.068 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: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -595.318310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.318310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.577954 (E_RNA) where: Base-Base interactions energy: -436.573 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.001 local terms energy: -159.003969 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -47.920 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -589.804822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.804822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.078161 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.240 local terms energy: -150.276338 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -579.121146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.496255 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.004 local terms energy: -152.234165 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -579.200617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.560151 (E_RNA) where: Base-Base interactions energy: -431.957 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.292 local terms energy: -147.311253 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -558.729519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.729519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.048126 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.240 local terms energy: -145.835836 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -559.476944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.476944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.910178 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.000 local terms energy: -138.336050 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -513.866820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.866820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.633636 (E_RNA) where: Base-Base interactions energy: -393.349 where: short stacking energy: -146.788 Base-Backbone interact. energy: 1.410 local terms energy: -122.693756 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -39.896 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: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -550.320262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.320262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.717087 (E_RNA) where: Base-Base interactions energy: -409.593 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.005 local terms energy: -141.119219 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.870 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: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.082927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.082927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254878 (E_RNA) where: Base-Base interactions energy: -450.734 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.006 local terms energy: -156.515799 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -609.589198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.589198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.963259 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.005 local terms energy: -166.584308 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -599.955766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.955766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.969892 (E_RNA) where: Base-Base interactions energy: -446.804 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.001 local terms energy: -153.165117 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -599.346375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.346375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.515156 (E_RNA) where: Base-Base interactions energy: -438.120 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.000 local terms energy: -161.395250 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -51.212 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: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -589.862688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.862688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.109793 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.001 local terms energy: -151.852036 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -47.324 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -577.522642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.981679 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.001 local terms energy: -154.059981 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -581.420243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.456073 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.002 local terms energy: -151.488338 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -552.496744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.496744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.470567 (E_RNA) where: Base-Base interactions energy: -405.644 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.002 local terms energy: -147.824515 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -538.851733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.851733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.190852 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.239 local terms energy: -138.038324 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.119 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -513.936731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.936731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.448167 (E_RNA) where: Base-Base interactions energy: -380.042 where: short stacking energy: -140.926 Base-Backbone interact. energy: 1.981 local terms energy: -136.387307 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -39.966 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -611.052448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.052448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.645205 (E_RNA) where: Base-Base interactions energy: -446.831 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.230 local terms energy: -164.583947 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -607.979622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.979622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.108577 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -173.418 Base-Backbone interact. energy: -0.000 local terms energy: -167.710924 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -596.708336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.708336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.956852 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.001 local terms energy: -153.406046 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -595.759448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.071459 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.004 local terms energy: -160.214919 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -579.909434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.325890 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.001 local terms energy: -150.514519 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.971 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: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -590.562651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.562651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884715 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.000 local terms energy: -156.855172 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -50.276 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -559.856977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.856977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.606664 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.005 local terms energy: -147.270279 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -48.791 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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -550.513189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.513189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904608 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.002 local terms energy: -147.242219 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.584 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: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -543.977597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.977597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.514247 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.159 local terms energy: -140.292653 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -44.185 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: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -499.531527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.531527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.764287 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.823 local terms energy: -133.303798 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -611.161947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.161947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.261504 (E_RNA) where: Base-Base interactions energy: -451.551 where: short stacking energy: -175.587 Base-Backbone interact. energy: -0.002 local terms energy: -159.709017 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.280 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -610.134374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.134374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.343479 (E_RNA) where: Base-Base interactions energy: -448.930 where: short stacking energy: -177.446 Base-Backbone interact. energy: -0.004 local terms energy: -161.410011 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -50.928 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -599.403678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.403678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.531635 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.332 local terms energy: -154.930155 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.039 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: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -602.529756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.584162 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.042 local terms energy: -162.085887 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -583.811038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.811038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.124212 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.003 local terms energy: -149.154934 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -574.261462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.445548 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.122 local terms energy: -148.667014 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.491 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -568.996828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.996828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512238 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.003 local terms energy: -157.937781 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -565.646271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975941 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.002 local terms energy: -139.973007 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -555.632673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.632673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.999159 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.427 local terms energy: -145.404031 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -47.001 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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -486.504014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.504014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.993402 (E_RNA) where: Base-Base interactions energy: -361.584 where: short stacking energy: -128.907 Base-Backbone interact. energy: 0.434 local terms energy: -125.843085 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -38.987 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: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -608.523451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.523451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.783945 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.003 local terms energy: -167.405439 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -52.740 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: 217 Temperature: 0.950000 Total energy: -606.769662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.769662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.848917 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.002 local terms energy: -172.495590 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -48.564 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -599.534618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820215 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.001 local terms energy: -162.996542 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -591.363545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.363545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.684008 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.571 local terms energy: -165.318791 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -588.061654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279513 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.005 local terms energy: -156.442886 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.502 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -578.583437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.583437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755270 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.002 local terms energy: -151.497873 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.553 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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -578.489660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.489660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.801798 (E_RNA) where: Base-Base interactions energy: -420.637 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.002 local terms energy: -158.163249 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.322 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: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -554.204824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.204824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.744702 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.001 local terms energy: -140.094443 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -557.197314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.197314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.616883 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.002 local terms energy: -146.085792 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -484.308114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.308114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.528922 (E_RNA) where: Base-Base interactions energy: -362.813 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.617 local terms energy: -124.098746 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -610.426382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.426382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.502782 (E_RNA) where: Base-Base interactions energy: -449.133 where: short stacking energy: -174.395 Base-Backbone interact. energy: -0.001 local terms energy: -161.369200 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.726 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -592.551600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774929 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.000 local terms energy: -158.766456 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -604.729930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.729930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.956646 (E_RNA) where: Base-Base interactions energy: -439.578 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.002 local terms energy: -165.376535 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.591 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -591.061615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143278 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.002 local terms energy: -162.091846 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -585.127462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355499 (E_RNA) where: Base-Base interactions energy: -433.023 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.002 local terms energy: -152.330947 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.999 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -584.277260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.726184 (E_RNA) where: Base-Base interactions energy: -429.886 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.042 local terms energy: -154.798673 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -48.997 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -566.848737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.848737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064949 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.001 local terms energy: -136.682744 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -562.194694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.194694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308965 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.001 local terms energy: -141.325830 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.300 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: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -489.277943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.277943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.403985 (E_RNA) where: Base-Base interactions energy: -369.078 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.116 local terms energy: -122.209912 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -553.054634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074427 (E_RNA) where: Base-Base interactions energy: -414.473 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.173 local terms energy: -138.428175 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.488 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: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -604.581554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.581554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.801714 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.002 local terms energy: -168.127193 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -601.244479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.244479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.570758 (E_RNA) where: Base-Base interactions energy: -437.761 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.002 local terms energy: -163.974150 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -591.702408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.702408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.283685 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.004 local terms energy: -154.277038 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -50.735 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: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -588.876683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.876683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199504 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.000 local terms energy: -158.895611 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.975 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -576.935105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.935105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.224932 (E_RNA) where: Base-Base interactions energy: -428.753 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.001 local terms energy: -148.471335 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -50.058 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -586.944075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.944075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.300925 (E_RNA) where: Base-Base interactions energy: -435.651 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.000 local terms energy: -151.649727 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -551.121445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.599995 (E_RNA) where: Base-Base interactions energy: -401.374 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.000 local terms energy: -150.550728 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -557.243024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.243024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.479426 (E_RNA) where: Base-Base interactions energy: -413.496 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.005 local terms energy: -143.978544 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -47.934 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: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -510.831078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.831078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.609516 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.460 local terms energy: -138.674106 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -546.230975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.230975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.883783 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.219 local terms energy: -139.315526 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -50.060 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: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -605.679759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.679759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.885586 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.013 local terms energy: -166.354999 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.861 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: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -599.365138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.365138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.743556 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.001 local terms energy: -161.052701 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -49.695 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -595.255473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.255473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.545834 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.001 local terms energy: -160.882822 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.368 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -586.239957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.239957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355595 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.165 local terms energy: -153.739999 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.597 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: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -583.940320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.940320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185312 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.083 local terms energy: -151.858317 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -47.836 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -581.944420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.944420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925586 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.001 local terms energy: -149.581559 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.972 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: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -561.648970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.061883 (E_RNA) where: Base-Base interactions energy: -417.826 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.001 local terms energy: -144.234461 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -49.838 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: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -548.413014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.413014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581764 (E_RNA) where: Base-Base interactions energy: -403.454 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.293 local terms energy: -146.372714 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -545.014858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.014858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.529350 (E_RNA) where: Base-Base interactions energy: -407.104 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.008 local terms energy: -139.126332 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.514 (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: 220 Temperature: 1.350000 Total energy: -500.517263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.212058 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -144.492 Base-Backbone interact. energy: -0.098 local terms energy: -122.098072 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -609.814244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.814244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.131598 (E_RNA) where: Base-Base interactions energy: -446.505 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.000 local terms energy: -163.626665 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -598.791331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.088889 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.004 local terms energy: -165.117528 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -605.619402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.619402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.727529 (E_RNA) where: Base-Base interactions energy: -443.515 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.002 local terms energy: -162.210362 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -52.009 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: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -598.137121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368634 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.043 local terms energy: -166.932801 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -586.267000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.267000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.330488 (E_RNA) where: Base-Base interactions energy: -430.114 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.165 local terms energy: -156.052178 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.043 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -562.046198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.046198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378373 (E_RNA) where: Base-Base interactions energy: -422.802 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.001 local terms energy: -139.575074 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -573.919918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.919918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298572 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.001 local terms energy: -141.169816 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -564.692789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774366 (E_RNA) where: Base-Base interactions energy: -422.295 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.005 local terms energy: -142.474302 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -48.058 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: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -561.314554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.481032 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.292 local terms energy: -142.339280 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -516.297802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.297802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.798902 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.275 local terms energy: -139.439052 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -609.688302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.688302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.987180 (E_RNA) where: Base-Base interactions energy: -445.535 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.000 local terms energy: -164.452313 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -605.231293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.231293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.322277 (E_RNA) where: Base-Base interactions energy: -443.682 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.005 local terms energy: -161.635332 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -51.246 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -604.161513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.161513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.641978 (E_RNA) where: Base-Base interactions energy: -438.027 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.028 local terms energy: -166.586743 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -590.275968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.275968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656824 (E_RNA) where: Base-Base interactions energy: -440.362 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.001 local terms energy: -155.402413 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -572.559598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.559598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687352 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.591 local terms energy: -150.645550 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -569.262271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.262271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862309 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.001 local terms energy: -143.912879 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -566.423225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.423225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740996 (E_RNA) where: Base-Base interactions energy: -423.020 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.005 local terms energy: -143.716489 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.288 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: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -555.025550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.025550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.403200 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -134.738763 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -49.507 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -534.669905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.669905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.735124 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -152.082 Base-Backbone interact. energy: 1.344 local terms energy: -141.452920 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -550.736079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.736079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981241 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.011 local terms energy: -141.310590 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -47.556 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: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -610.502545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.502545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.641831 (E_RNA) where: Base-Base interactions energy: -442.521 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.004 local terms energy: -168.116882 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.542 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: 223 Temperature: 0.950000 Total energy: -607.615878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.615878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.949809 (E_RNA) where: Base-Base interactions energy: -443.847 where: short stacking energy: -174.013 Base-Backbone interact. energy: -0.289 local terms energy: -163.813794 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.628 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -591.177087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.177087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.551249 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.292 local terms energy: -161.110952 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.784 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: 223 Temperature: 1.050000 Total energy: -580.971073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.971073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.195291 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.001 local terms energy: -156.913445 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -572.160769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913171 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.002 local terms energy: -137.113018 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -575.533652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006154 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.019 local terms energy: -159.526632 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -50.849 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -561.003829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.408449 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.001 local terms energy: -137.248757 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -47.550 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: 223 Temperature: 1.250000 Total energy: -548.172582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.172582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.831043 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.779 local terms energy: -130.294310 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -540.298178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.298178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.197035 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.291 local terms energy: -134.647694 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -48.624 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: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -549.695706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.695706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381686 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.239 local terms energy: -138.366834 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -608.867098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.867098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.985921 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.156 local terms energy: -165.385883 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -613.073995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.073995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.230939 (E_RNA) where: Base-Base interactions energy: -454.251 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.001 local terms energy: -158.979316 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.086 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: 224 Temperature: 1.000000 Total energy: -598.179310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.179310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.266498 (E_RNA) where: Base-Base interactions energy: -447.443 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.002 local terms energy: -150.821522 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.548 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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -587.801231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.075904 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.001 local terms energy: -161.402584 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.512 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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -576.122057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647362 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.002 local terms energy: -151.128997 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -574.764120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.829604 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.002 local terms energy: -148.802267 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.327 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -563.485321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.485321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252530 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.077 local terms energy: -149.493112 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -45.034 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: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -528.400433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.400433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.677094 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -147.859 Base-Backbone interact. energy: 0.811 local terms energy: -125.146624 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -43.051 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -549.146185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.537730 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.001 local terms energy: -136.662651 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -49.855 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: 224 Temperature: 1.350000 Total energy: -536.330133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.330133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.887544 (E_RNA) where: Base-Base interactions energy: -399.928 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.245 local terms energy: -136.871182 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -607.480457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.480457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.581644 (E_RNA) where: Base-Base interactions energy: -447.306 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.005 local terms energy: -160.270315 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -608.243836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.243836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.292804 (E_RNA) where: Base-Base interactions energy: -439.340 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.000 local terms energy: -168.952768 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -50.897 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: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -597.745468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.745468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.877714 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.002 local terms energy: -161.172217 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -578.786282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.786282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.254026 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.014 local terms energy: -152.512188 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -49.148 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: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -585.475243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.753397 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -155.415687 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -47.701 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -557.912096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348317 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.001 local terms energy: -142.927549 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.261 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: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -568.891868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.891868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.141872 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.042 local terms energy: -156.181030 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -526.848061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.848061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.006551 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.196 local terms energy: -124.503364 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -546.245837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.245837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.795486 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.002 local terms energy: -136.224998 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -48.480 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -542.282434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.282434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556751 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.002 local terms energy: -135.827364 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -616.567501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.567501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.708781 (E_RNA) where: Base-Base interactions energy: -454.503 where: short stacking energy: -176.490 Base-Backbone interact. energy: -0.001 local terms energy: -162.204750 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -53.087 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -609.839208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.839208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019666 (E_RNA) where: Base-Base interactions energy: -443.844 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.008 local terms energy: -166.168194 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -50.519 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -596.324488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.324488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447588 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.007 local terms energy: -159.123712 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.185 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -593.947082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.401239 (E_RNA) where: Base-Base interactions energy: -448.538 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.001 local terms energy: -146.647142 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -560.653459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.653459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.993706 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.001 local terms energy: -148.853024 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -557.966006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.966006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.288396 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.123 local terms energy: -141.828063 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -48.682 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: 226 Temperature: 1.200000 Total energy: -562.224282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.224282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.501083 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.309 local terms energy: -154.036113 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -49.807 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: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -520.642060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.642060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.372302 (E_RNA) where: Base-Base interactions energy: -392.293 where: short stacking energy: -146.754 Base-Backbone interact. energy: 0.423 local terms energy: -130.418778 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -542.965956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.965956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093277 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.017 local terms energy: -127.267604 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -48.499 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -555.307662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.539391 (E_RNA) where: Base-Base interactions energy: -414.142 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.003 local terms energy: -141.394999 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -47.212 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: 227 Temperature: 0.900000 Total energy: -609.982510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.982510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.332715 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.000 local terms energy: -170.327091 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -52.691 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -610.717286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.717286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.943697 (E_RNA) where: Base-Base interactions energy: -443.297 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.157 local terms energy: -167.489324 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.573 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -602.366358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448959 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.001 local terms energy: -164.227006 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -51.199 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -589.177360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.177360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347374 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.000 local terms energy: -153.669228 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.971 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: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -572.448337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.448337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626282 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -147.771848 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -47.591 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -570.181880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.181880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.540738 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.413 local terms energy: -137.157300 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -553.281398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.281398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.533511 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.297 local terms energy: -139.933810 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -48.425 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -552.493208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.493208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.939356 (E_RNA) where: Base-Base interactions energy: -414.437 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.002 local terms energy: -138.499930 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -46.339 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -531.514459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.514459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.614077 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.115 local terms energy: -135.194001 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -536.371391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.371391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.735395 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.002 local terms energy: -131.248915 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -44.874 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: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -613.268844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.268844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.479607 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.002 local terms energy: -177.141119 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -605.306070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.306070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.797831 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.005 local terms energy: -164.160121 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -49.300 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -599.414654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.635099 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.003 local terms energy: -160.630814 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.669 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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -586.207044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.336702 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.156 local terms energy: -155.430331 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.235 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: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -588.428977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.428977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899764 (E_RNA) where: Base-Base interactions energy: -431.770 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.001 local terms energy: -157.128880 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -48.632 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -561.334233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.445348 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.006 local terms energy: -132.318729 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -47.459 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -573.348387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.348387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554119 (E_RNA) where: Base-Base interactions energy: -428.347 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.577 local terms energy: -144.630378 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -48.757 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: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -564.097943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.397494 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -162.557 Base-Backbone interact. energy: 0.780 local terms energy: -137.734144 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -49.346 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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -545.629632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.629632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.927704 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.044 local terms energy: -131.262239 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -46.257 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -516.795315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.795315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.242303 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.347 local terms energy: -139.119282 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -618.038452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.038452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.138144 (E_RNA) where: Base-Base interactions energy: -441.799 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.001 local terms energy: -176.338038 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -594.755614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.820066 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.004 local terms energy: -162.469991 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -605.927555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.927555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114369 (E_RNA) where: Base-Base interactions energy: -448.078 where: short stacking energy: -173.565 Base-Backbone interact. energy: -0.211 local terms energy: -157.825124 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.184 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: 229 Temperature: 1.050000 Total energy: -591.412963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.412963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.546682 (E_RNA) where: Base-Base interactions energy: -437.460 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.027 local terms energy: -154.406010 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -580.168588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689072 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.300 local terms energy: -153.919520 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.260 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: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -576.572304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.572304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942256 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.000 local terms energy: -144.061175 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -46.781 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -564.230271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.230271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.624792 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.001 local terms energy: -137.639095 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.893 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: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -553.980285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.980285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267428 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.001 local terms energy: -143.165616 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -547.416877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.416877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.516632 (E_RNA) where: Base-Base interactions energy: -415.614 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.003 local terms energy: -131.899301 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -48.729 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: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -513.431824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.431824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.049742 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -148.765 Base-Backbone interact. energy: 1.507 local terms energy: -114.126561 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -37.716 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -611.125655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.125655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.256169 (E_RNA) where: Base-Base interactions energy: -442.835 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.001 local terms energy: -168.420598 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -602.626769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.626769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763448 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.001 local terms energy: -158.978502 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.624 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -603.631631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872176 (E_RNA) where: Base-Base interactions energy: -440.317 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.001 local terms energy: -163.555012 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -51.503 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: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -585.579555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946353 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.321 local terms energy: -152.819767 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -573.723584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829670 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.004 local terms energy: -143.148947 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -584.104268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.104268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.217529 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.000 local terms energy: -155.170208 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -570.739349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.021631 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.001 local terms energy: -143.324621 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -551.767934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.767934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.104288 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.021 local terms energy: -145.395243 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -46.527 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: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -525.428248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.428248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.684490 (E_RNA) where: Base-Base interactions energy: -392.563 where: short stacking energy: -144.457 Base-Backbone interact. energy: 0.424 local terms energy: -133.545223 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -42.266 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -537.244639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.244639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.372990 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.012 local terms energy: -136.814564 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -46.570 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -612.989910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.989910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.234586 (E_RNA) where: Base-Base interactions energy: -446.800 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.001 local terms energy: -166.433857 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -608.522038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.522038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.584125 (E_RNA) where: Base-Base interactions energy: -446.335 where: short stacking energy: -173.356 Base-Backbone interact. energy: -0.001 local terms energy: -162.248558 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.354 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: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -598.166576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.348092 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.157 local terms energy: -162.484474 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.045 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: 231 Temperature: 1.050000 Total energy: -581.738172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.738172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.940373 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.000 local terms energy: -158.908221 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -581.418716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.418716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.658491 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.714 local terms energy: -156.967502 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -584.435333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.435333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.772515 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.001 local terms energy: -163.014988 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -574.249030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550884 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.281 local terms energy: -153.093630 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.614 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: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -555.968002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.107295 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.067 local terms energy: -139.808751 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -49.471 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -519.315134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.315134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.183640 (E_RNA) where: Base-Base interactions energy: -381.869 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.008 local terms energy: -139.021911 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -553.093153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.093153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.415429 (E_RNA) where: Base-Base interactions energy: -406.867 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.001 local terms energy: -146.547455 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.034 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -601.584781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.584781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.789083 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.000 local terms energy: -162.945166 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -609.521809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.521809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.697078 (E_RNA) where: Base-Base interactions energy: -444.120 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.001 local terms energy: -165.575640 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -51.158 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -598.017465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.017465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305419 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.122 local terms energy: -165.296813 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -581.961652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302719 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.756 local terms energy: -156.909580 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -583.972598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.972598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.122839 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.001 local terms energy: -149.078944 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -574.733639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.733639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831471 (E_RNA) where: Base-Base interactions energy: -424.413 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.004 local terms energy: -150.414113 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -575.347375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.785518 (E_RNA) where: Base-Base interactions energy: -426.719 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.002 local terms energy: -149.063911 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.115 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -546.918328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.918328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.037497 (E_RNA) where: Base-Base interactions energy: -402.908 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.308 local terms energy: -143.821637 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -44.969 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: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -559.740316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.740316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044130 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.002 local terms energy: -151.025688 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -48.885 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -518.365724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.365724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.457505 (E_RNA) where: Base-Base interactions energy: -373.276 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.208 local terms energy: -145.973613 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -599.718868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.718868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.969091 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -165.713 Base-Backbone interact. energy: 0.187 local terms energy: -164.222312 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -49.281 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -607.827617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.827617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.002398 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.001 local terms energy: -167.641478 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.936 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -598.436371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.436371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.599495 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.000 local terms energy: -166.914799 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -51.669 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -600.525450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.648669 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.003 local terms energy: -159.690459 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -52.388 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -579.110832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.110832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296982 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.001 local terms energy: -155.537212 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.886 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -581.469393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.469393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646797 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.002 local terms energy: -159.035902 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -569.213877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.540856 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.000 local terms energy: -150.139088 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -50.382 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -564.628131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.628131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.253086 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.003 local terms energy: -154.063713 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.708 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -528.661643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.661643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.170707 (E_RNA) where: Base-Base interactions energy: -396.125 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.029 local terms energy: -133.119568 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -525.687453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.687453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.238563 (E_RNA) where: Base-Base interactions energy: -393.504 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.159 local terms energy: -133.847042 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -611.770612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.770612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.895475 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -176.493 Base-Backbone interact. energy: -0.001 local terms energy: -164.551460 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -607.859725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.859725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.094956 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.002 local terms energy: -166.523646 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -599.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580522 (E_RNA) where: Base-Base interactions energy: -438.565 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.001 local terms energy: -161.015205 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.539 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: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -600.784190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.784190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.124362 (E_RNA) where: Base-Base interactions energy: -441.364 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.001 local terms energy: -159.759472 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -585.432764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.432764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882767 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.001 local terms energy: -154.695776 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -567.639059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.639059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.301751 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.000 local terms energy: -151.922655 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -560.478803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.478803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.882969 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.320 local terms energy: -151.062180 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -49.640 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: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -551.959621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.959621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.422335 (E_RNA) where: Base-Base interactions energy: -409.582 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.012 local terms energy: -142.827916 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.519 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: 234 Temperature: 1.300000 Total energy: -543.379865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.379865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.039498 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.044 local terms energy: -136.885666 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -513.847576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.847576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.173048 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.003 local terms energy: -130.616005 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -616.632579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.632579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.775412 (E_RNA) where: Base-Base interactions energy: -451.057 where: short stacking energy: -176.747 Base-Backbone interact. energy: -0.001 local terms energy: -165.717365 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -604.135280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.552405 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -173.951 Base-Backbone interact. energy: -0.576 local terms energy: -158.162275 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -594.359730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.359730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537073 (E_RNA) where: Base-Base interactions energy: -447.820 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.002 local terms energy: -146.714664 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -49.626 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -594.848371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.848371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029628 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.001 local terms energy: -160.204949 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.270 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: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -589.221045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.305136 (E_RNA) where: Base-Base interactions energy: -436.300 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.001 local terms energy: -153.597154 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -574.081088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.081088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.247098 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.165 local terms energy: -144.815199 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -46.564 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: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -564.275761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.275761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.748030 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.044 local terms energy: -140.886595 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.162 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: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -551.894193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.894193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.639335 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.029 local terms energy: -139.050180 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -552.114975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.114975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297247 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.122 local terms energy: -141.673807 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -46.177 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -503.510535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.542089 (E_RNA) where: Base-Base interactions energy: -377.706 where: short stacking energy: -136.330 Base-Backbone interact. energy: 1.119 local terms energy: -128.783769 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -606.068424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.068424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204329 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.002 local terms energy: -158.881322 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -51.698 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -608.735618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.735618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.004859 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -174.653 Base-Backbone interact. energy: -0.001 local terms energy: -168.461337 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -50.030 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: 236 Temperature: 1.000000 Total energy: -600.472831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.472831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.605946 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.244 local terms energy: -168.294343 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -581.916365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435554 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.001 local terms energy: -148.261176 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -576.200327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.200327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.335176 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -156.474 Base-Backbone interact. energy: 2.110 local terms energy: -155.475038 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -581.842887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930130 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.001 local terms energy: -154.896631 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -570.678917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.678917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.233559 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.024 local terms energy: -145.681843 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -556.481822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.972565 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.002 local terms energy: -153.576131 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -537.989018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.989018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.924865 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.012 local terms energy: -127.555382 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.801 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -488.277193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.277193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567703 (E_RNA) where: Base-Base interactions energy: -360.256 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.194 local terms energy: -129.118071 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -602.450034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.450034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.642579 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.002 local terms energy: -166.007213 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -49.228 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: 237 Temperature: 0.950000 Total energy: -603.608391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.608391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.745657 (E_RNA) where: Base-Base interactions energy: -439.104 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.001 local terms energy: -164.641303 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -599.000967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.000967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254867 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.002 local terms energy: -164.296973 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -570.603128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.603128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929446 (E_RNA) where: Base-Base interactions energy: -425.420 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.001 local terms energy: -145.517398 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.326 (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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -576.375373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.896216 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.002 local terms energy: -152.805059 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -46.270 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -570.803042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.803042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473881 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.009 local terms energy: -149.245512 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -572.025749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.025749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342675 (E_RNA) where: Base-Base interactions energy: -430.221 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.003 local terms energy: -142.241292 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -556.629148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.915999 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.127 local terms energy: -129.593827 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -47.370 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: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -556.061037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.061037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.979559 (E_RNA) where: Base-Base interactions energy: -408.256 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.003 local terms energy: -149.717908 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -490.030045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.030045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.397553 (E_RNA) where: Base-Base interactions energy: -369.628 where: short stacking energy: -131.252 Base-Backbone interact. energy: -0.032 local terms energy: -120.795233 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -612.273348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.273348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.388982 (E_RNA) where: Base-Base interactions energy: -446.539 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.005 local terms energy: -165.845460 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -601.649799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.649799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.912726 (E_RNA) where: Base-Base interactions energy: -441.494 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.001 local terms energy: -160.417913 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -590.935635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.935635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935635 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.005 local terms energy: -159.569318 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -603.307975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.307975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.436879 (E_RNA) where: Base-Base interactions energy: -444.579 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.003 local terms energy: -159.618072 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -580.960638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.285505 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.003 local terms energy: -152.991947 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -570.604197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.604197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.972715 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.002 local terms energy: -142.547038 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.490 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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -574.162973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.162973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.424841 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.001 local terms energy: -153.905518 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.844 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: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -553.462685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.462685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.648464 (E_RNA) where: Base-Base interactions energy: -414.493 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.002 local terms energy: -140.909398 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -516.841074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.841074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.337454 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -141.729 Base-Backbone interact. energy: -0.033 local terms energy: -124.784250 where: bonds (distance) C4'-P energy: -5.589 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -530.801934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.571113 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.000 local terms energy: -134.057793 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.769 (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: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -609.695344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.695344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.768542 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.015 local terms energy: -168.828047 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -596.478915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.478915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734622 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.491 local terms energy: -165.011183 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -593.149408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.149408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364755 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.006 local terms energy: -153.267136 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.294 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -598.349726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.349726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.423693 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.042 local terms energy: -162.562160 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -51.940 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -577.882532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103869 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.005 local terms energy: -148.212042 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -582.530785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997335 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.163 local terms energy: -159.034658 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -572.696162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.696162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998949 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.059 local terms energy: -148.592053 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -50.242 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: 239 Temperature: 1.250000 Total energy: -557.150385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.150385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.750831 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.000 local terms energy: -137.230572 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -524.699874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.699874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.147566 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.017 local terms energy: -134.096653 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -38.081 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: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -555.956297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.956297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.400815 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.003 local terms energy: -133.952056 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -611.397749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.397749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.605553 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.000 local terms energy: -166.260281 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -595.816767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.816767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.099541 (E_RNA) where: Base-Base interactions energy: -445.928 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.001 local terms energy: -150.170397 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -599.504518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.666827 (E_RNA) where: Base-Base interactions energy: -436.329 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.285 local terms energy: -163.052903 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -590.952667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.952667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.267783 (E_RNA) where: Base-Base interactions energy: -434.838 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.010 local terms energy: -157.148998 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -587.610987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.874862 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.123 local terms energy: -152.153865 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -574.141296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.141296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274746 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.028 local terms energy: -151.882125 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -569.138031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.138031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.696219 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.019 local terms energy: -142.877716 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -47.969 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -562.897189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.897189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.145694 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.045 local terms energy: -149.486128 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -47.324 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: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -548.206516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.206516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.108521 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.315 local terms energy: -140.031245 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -498.837624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.837624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.419776 (E_RNA) where: Base-Base interactions energy: -371.481 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.612 local terms energy: -128.326506 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -613.824957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.824957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.023592 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.001 local terms energy: -169.195384 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -591.203040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.203040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.669293 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.039 local terms energy: -152.212018 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -593.935968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.420197 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.002 local terms energy: -162.480043 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -50.438 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: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -591.817524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.912573 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.001 local terms energy: -157.305922 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -52.963 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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -580.365016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.472822 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.005 local terms energy: -140.671505 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -571.960429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041357 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.026 local terms energy: -139.245941 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -49.056 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -571.634714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.634714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973819 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.004 local terms energy: -153.152898 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -559.137147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.137147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.486851 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.009 local terms energy: -150.555958 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -46.367 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -558.867424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.867424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.029916 (E_RNA) where: Base-Base interactions energy: -411.420 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.003 local terms energy: -147.606245 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.782 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: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -498.828575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.828575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.542104 (E_RNA) where: Base-Base interactions energy: -378.291 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.527 local terms energy: -121.724535 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -609.538660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.538660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.075019 (E_RNA) where: Base-Base interactions energy: -441.440 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.122 local terms energy: -168.512407 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -611.445981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.445981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.651052 (E_RNA) where: Base-Base interactions energy: -447.049 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.001 local terms energy: -164.600889 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -599.254906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.788195 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.001 local terms energy: -163.511193 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -590.103527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.103527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.246912 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.011 local terms energy: -155.949710 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -586.223386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277073 (E_RNA) where: Base-Base interactions energy: -430.470 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.002 local terms energy: -155.804953 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -45.899 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: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -575.927758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.927758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.196132 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.002 local terms energy: -156.927885 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -557.223435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.557503 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.003 local terms energy: -139.915797 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -553.289090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.289090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.660317 (E_RNA) where: Base-Base interactions energy: -421.203 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.029 local terms energy: -132.428590 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -45.888 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -554.292164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.292164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.476513 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.156 local terms energy: -142.925898 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -48.436 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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -499.452871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.452871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.488503 (E_RNA) where: Base-Base interactions energy: -380.258 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.006 local terms energy: -121.297735 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -608.578407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.578407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.853762 (E_RNA) where: Base-Base interactions energy: -441.657 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.003 local terms energy: -167.193658 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -609.212807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.212807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.335884 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -166.677 Base-Backbone interact. energy: 0.683 local terms energy: -170.446125 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -52.006 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: 243 Temperature: 1.000000 Total energy: -602.777170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.777170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004378 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.413 local terms energy: -164.159459 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -51.087 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: 243 Temperature: 1.050000 Total energy: -610.482955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.482955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.754076 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -176.319 Base-Backbone interact. energy: -0.001 local terms energy: -163.073215 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -582.970234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.234256 (E_RNA) where: Base-Base interactions energy: -432.434 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.001 local terms energy: -150.798826 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -577.726137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.726137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.325834 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.042 local terms energy: -158.537263 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -569.167839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.375100 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.001 local terms energy: -145.591600 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -48.055 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -555.029630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.257618 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.005 local terms energy: -136.626928 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -42.516 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -563.066246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.066246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.037365 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.000 local terms energy: -152.560731 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -503.342712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.342712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546385 (E_RNA) where: Base-Base interactions energy: -372.792 where: short stacking energy: -139.104 Base-Backbone interact. energy: -0.169 local terms energy: -130.585421 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -42.733 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: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -609.922113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.922113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.166363 (E_RNA) where: Base-Base interactions energy: -446.634 where: short stacking energy: -177.482 Base-Backbone interact. energy: -0.157 local terms energy: -164.082702 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -596.981801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.981801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179605 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.001 local terms energy: -156.290237 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -50.196 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: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -594.809474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.330344 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.001 local terms energy: -161.521529 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -588.577289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.754222 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.004 local terms energy: -155.927574 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -587.812574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.812574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.147149 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.000 local terms energy: -161.914490 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -47.583 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: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -576.008006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359851 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.000 local terms energy: -152.233422 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -565.957249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.957249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.281653 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.003 local terms energy: -156.596115 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -49.864 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: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -566.756240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.756240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262178 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.004 local terms energy: -152.295008 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -46.902 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: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -548.543598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.543598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.255488 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.285 local terms energy: -130.943503 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -524.084910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.084910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.428076 (E_RNA) where: Base-Base interactions energy: -384.325 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.001 local terms energy: -140.102620 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -45.774 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -611.159293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.159293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.394883 (E_RNA) where: Base-Base interactions energy: -449.680 where: short stacking energy: -172.547 Base-Backbone interact. energy: 0.548 local terms energy: -162.262959 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -616.080388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.080388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.229607 (E_RNA) where: Base-Base interactions energy: -449.286 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.001 local terms energy: -167.761734 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -600.199511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.199511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.522559 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.000 local terms energy: -163.318168 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -594.207908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.207908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.497530 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.122 local terms energy: -162.791850 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -579.791791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262056 (E_RNA) where: Base-Base interactions energy: -426.417 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.001 local terms energy: -153.844075 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -586.232487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587829 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.003 local terms energy: -145.869850 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -566.347381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.985285 (E_RNA) where: Base-Base interactions energy: -410.843 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.016 local terms energy: -156.126147 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.203 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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -568.414181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.414181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.831484 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.001 local terms energy: -150.375713 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -47.867 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -547.244387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.244387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715133 (E_RNA) where: Base-Base interactions energy: -405.301 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.076 local terms energy: -142.703560 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -544.368801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.368801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.525727 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -157.391 Base-Backbone interact. energy: 0.927 local terms energy: -130.973786 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -46.229 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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -605.133347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.133347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.246446 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.017 local terms energy: -167.520716 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -604.141516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.141516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.663704 (E_RNA) where: Base-Base interactions energy: -438.492 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.003 local terms energy: -166.168905 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -599.916634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.375113 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.001 local terms energy: -166.284400 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -48.862 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: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -591.660673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.660673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.798634 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.001 local terms energy: -159.191438 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -578.555863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.555863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.820798 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.002 local terms energy: -143.994819 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -46.754 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: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -571.263213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.263213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.406382 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.158 local terms energy: -144.137645 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -47.210 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -576.021583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.768697 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.078 local terms energy: -156.311140 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -51.591 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -561.387782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.387782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895618 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.011 local terms energy: -144.589662 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.276 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -561.101370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.101370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.718468 (E_RNA) where: Base-Base interactions energy: -418.164 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.006 local terms energy: -146.828044 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -522.330354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.330354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.774486 (E_RNA) where: Base-Base interactions energy: -395.845 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.002 local terms energy: -127.402257 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -612.353458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.353458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.906998 (E_RNA) where: Base-Base interactions energy: -442.250 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.001 local terms energy: -170.696796 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -595.882267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341072 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.002 local terms energy: -157.256058 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -50.500 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -599.695936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.695936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.932924 (E_RNA) where: Base-Base interactions energy: -443.318 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.005 local terms energy: -156.610140 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -589.428082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.428082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.621915 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.001 local terms energy: -158.443885 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -591.549315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.549315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.728778 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.122 local terms energy: -150.720492 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.210 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: 247 Temperature: 1.150000 Total energy: -584.894507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.894507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.113166 (E_RNA) where: Base-Base interactions energy: -423.695 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.011 local terms energy: -161.407900 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -51.410 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -565.875695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.875695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.884451 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.548 local terms energy: -150.265388 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -48.214 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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -541.253601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.253601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.730341 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.004 local terms energy: -126.647387 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -542.985472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.985472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558120 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.047 local terms energy: -137.294546 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -45.947 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: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -511.630262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.630262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.485791 (E_RNA) where: Base-Base interactions energy: -374.587 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.422 local terms energy: -139.476729 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -44.822 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: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -608.655596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.655596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.890640 (E_RNA) where: Base-Base interactions energy: -437.893 where: short stacking energy: -173.578 Base-Backbone interact. energy: -0.123 local terms energy: -170.874227 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -606.499327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.499327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.627074 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -173.473 Base-Backbone interact. energy: -0.000 local terms energy: -161.224457 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -603.494682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.494682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.724955 (E_RNA) where: Base-Base interactions energy: -444.136 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.004 local terms energy: -159.584777 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -592.945780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.945780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003711 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.001 local terms energy: -150.164291 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.688 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: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -600.945924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196268 (E_RNA) where: Base-Base interactions energy: -441.994 where: short stacking energy: -173.385 Base-Backbone interact. energy: -0.003 local terms energy: -159.558814 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -583.053626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.053626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.342491 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.000 local terms energy: -156.499209 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -556.902612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.902612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.186053 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.049 local terms energy: -138.810268 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -564.267688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.623740 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.000 local terms energy: -144.356899 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -48.443 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -528.997315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.997315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.419240 (E_RNA) where: Base-Base interactions energy: -397.912 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.602 local terms energy: -130.905316 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -48.803 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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -541.354121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.354121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.502929 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.068 local terms energy: -133.697917 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -619.602690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.602690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.019627 (E_RNA) where: Base-Base interactions energy: -446.945 where: short stacking energy: -178.184 Base-Backbone interact. energy: -0.003 local terms energy: -173.672618 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -595.703038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.703038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839749 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.000 local terms energy: -157.411986 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -50.580 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: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -600.522409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.522409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716389 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.005 local terms energy: -159.626621 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.169 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: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -594.937858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209900 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.001 local terms energy: -159.996601 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -585.701438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.701438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.810240 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -164.927 Base-Backbone interact. energy: 0.899 local terms energy: -151.864423 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.109 (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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -578.213901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.513125 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.172 local terms energy: -151.990835 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -553.091568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.091568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.558707 (E_RNA) where: Base-Base interactions energy: -397.764 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.010 local terms energy: -155.785103 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -572.457982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.695634 (E_RNA) where: Base-Base interactions energy: -422.396 where: short stacking energy: -158.622 Base-Backbone interact. energy: 1.989 local terms energy: -152.288891 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -47.625 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -555.130105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.130105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.416397 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.001 local terms energy: -140.360598 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -545.932010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.837911 (E_RNA) where: Base-Base interactions energy: -401.387 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.010 local terms energy: -145.441024 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -611.773700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.773700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.025808 (E_RNA) where: Base-Base interactions energy: -444.373 where: short stacking energy: -171.422 Base-Backbone interact. energy: -0.000 local terms energy: -167.656997 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -602.010556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.198203 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.003 local terms energy: -160.693640 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -50.061 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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -597.720857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.720857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.768353 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.000 local terms energy: -162.576264 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -594.464970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.746360 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.001 local terms energy: -167.704507 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -51.875 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -594.945983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.945983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240274 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.017 local terms energy: -167.586558 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -580.099078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.408093 (E_RNA) where: Base-Base interactions energy: -424.329 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.296 local terms energy: -155.782888 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.646 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: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -575.936874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.936874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.065239 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.000 local terms energy: -143.145243 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -50.082 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: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -552.935733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.935733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.431559 (E_RNA) where: Base-Base interactions energy: -416.946 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.159 local terms energy: -136.326599 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -563.442986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.442986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031993 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.216 local terms energy: -139.748449 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -547.239855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.239855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.709266 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.045 local terms energy: -136.493775 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.068 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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -606.231256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.231256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.660335 (E_RNA) where: Base-Base interactions energy: -446.359 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.001 local terms energy: -160.649168 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -604.280955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.280955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.509242 (E_RNA) where: Base-Base interactions energy: -436.470 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.001 local terms energy: -168.037463 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -598.526984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.526984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629451 (E_RNA) where: Base-Base interactions energy: -441.178 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.001 local terms energy: -157.450386 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -595.655251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.655251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.828187 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.000 local terms energy: -158.178890 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -47.491 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: 251 Temperature: 1.100000 Total energy: -589.440267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.440267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.728311 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.165 local terms energy: -152.897813 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.791 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: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -588.471528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828275 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.001 local terms energy: -154.629267 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -570.142900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632359 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.001 local terms energy: -158.422512 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.642 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: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -567.640193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.640193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.080391 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.190 local terms energy: -148.189666 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -556.793232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.793232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.327164 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.016 local terms energy: -143.709591 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.748 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -553.386752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.386752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.791290 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.006 local terms energy: -137.294107 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -46.767 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: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -613.354955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.354955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.406980 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.003 local terms energy: -172.975420 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -609.545633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.873047 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.001 local terms energy: -166.201862 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -598.916224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.916224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.093894 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.013 local terms energy: -158.919956 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -588.287594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.287594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.519666 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.001 local terms energy: -157.998748 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -588.385917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.385917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.845760 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.124 local terms energy: -157.716909 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -579.763961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.763961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038142 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.006 local terms energy: -154.285456 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -557.935438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.935438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.481532 (E_RNA) where: Base-Base interactions energy: -408.388 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.646 local terms energy: -150.192097 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -557.700847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.700847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.072038 (E_RNA) where: Base-Base interactions energy: -414.174 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.001 local terms energy: -143.896756 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -48.836 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -558.657414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.657414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.000995 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -160.993 Base-Backbone interact. energy: 0.249 local terms energy: -142.706347 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -540.042898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.042898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.611328 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.006 local terms energy: -137.734553 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -47.305 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: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -608.082466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.082466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.236133 (E_RNA) where: Base-Base interactions energy: -446.755 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.042 local terms energy: -161.439243 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -47.218 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -598.408809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.744157 (E_RNA) where: Base-Base interactions energy: -442.984 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.003 local terms energy: -155.757073 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -593.472015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.472015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940981 (E_RNA) where: Base-Base interactions energy: -434.978 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.172 local terms energy: -158.790551 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.325 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -591.560725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.665176 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.003 local terms energy: -152.442822 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -588.122428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.336518 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.001 local terms energy: -162.093991 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -582.509889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.509889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.571797 (E_RNA) where: Base-Base interactions energy: -436.842 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.014 local terms energy: -145.715710 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.898 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: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -564.861032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.244896 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.003 local terms energy: -138.752121 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -559.761843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.761843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.586727 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.122 local terms energy: -146.085992 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -578.394370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598678 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.001 local terms energy: -148.201392 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.317 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -546.187086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.187086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.432840 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.004 local terms energy: -137.278502 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -46.810 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: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -609.539047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.906627 (E_RNA) where: Base-Base interactions energy: -443.332 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.025 local terms energy: -166.549641 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.199 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: 254 Temperature: 0.950000 Total energy: -608.392742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.392742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541557 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -171.201 Base-Backbone interact. energy: -0.001 local terms energy: -163.002287 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -601.013847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.013847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248300 (E_RNA) where: Base-Base interactions energy: -442.668 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.002 local terms energy: -158.578306 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -590.841170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184577 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.041 local terms energy: -158.276558 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -48.844 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -574.706132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.706132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194747 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.001 local terms energy: -153.456636 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -571.942748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.184252 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.002 local terms energy: -141.257379 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -50.533 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -560.145196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.145196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521426 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.004 local terms energy: -129.695841 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -554.159508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.159508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759534 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.002 local terms energy: -145.615446 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -557.156674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.156674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.343867 (E_RNA) where: Base-Base interactions energy: -414.498 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.416 local terms energy: -142.429689 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -48.584 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: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -520.702829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.702829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.877330 (E_RNA) where: Base-Base interactions energy: -397.813 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.023 local terms energy: -123.041517 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -45.720 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: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -609.076448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.076448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.357771 (E_RNA) where: Base-Base interactions energy: -444.408 where: short stacking energy: -176.478 Base-Backbone interact. energy: -0.051 local terms energy: -164.898491 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -601.197304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.197304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.330497 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -173.819 Base-Backbone interact. energy: -0.011 local terms energy: -158.795761 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -593.348198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.348198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433764 (E_RNA) where: Base-Base interactions energy: -432.728 where: short stacking energy: -171.775 Base-Backbone interact. energy: 0.173 local terms energy: -160.878140 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -50.245 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -588.060414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.060414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.520272 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.003 local terms energy: -169.349939 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -587.627971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.627971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.784334 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.000 local terms energy: -157.237150 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.155 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: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -567.969164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.969164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431865 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.004 local terms energy: -154.015729 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -578.259209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.754625 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.002 local terms energy: -155.315156 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -566.022283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.561391 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -161.282 Base-Backbone interact. energy: 4.487 local terms energy: -152.726212 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -50.330 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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -557.834637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.834637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.118392 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.007 local terms energy: -138.157765 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -51.107 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: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -539.929768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.929768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.159609 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.005 local terms energy: -140.169004 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -604.797540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.171796 (E_RNA) where: Base-Base interactions energy: -448.104 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.290 local terms energy: -157.096588 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -600.011766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.011766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.113896 (E_RNA) where: Base-Base interactions energy: -443.383 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.035 local terms energy: -156.695439 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -599.724189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.724189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.991864 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -173.023 Base-Backbone interact. energy: -0.001 local terms energy: -159.840183 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -592.512811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.512811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716432 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.006 local terms energy: -155.784336 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.238 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -585.123319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.123319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555914 (E_RNA) where: Base-Base interactions energy: -434.499 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.004 local terms energy: -151.053439 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.046 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: 256 Temperature: 1.150000 Total energy: -576.672569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.672569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929955 (E_RNA) where: Base-Base interactions energy: -426.514 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.005 local terms energy: -150.411666 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -49.127 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: 256 Temperature: 1.200000 Total energy: -563.258593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.258593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710161 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.001 local terms energy: -143.064168 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -556.056655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.779993 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.002 local terms energy: -135.854932 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -548.212727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.212727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.794075 (E_RNA) where: Base-Base interactions energy: -403.217 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.245 local terms energy: -145.332326 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -48.676 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -545.630171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.630171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.996823 (E_RNA) where: Base-Base interactions energy: -405.454 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.126 local terms energy: -140.416549 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -8.057 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -49.478 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -612.515378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.515378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.557060 (E_RNA) where: Base-Base interactions energy: -445.301 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.003 local terms energy: -167.536517 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -601.981318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.981318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.431544 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.587 local terms energy: -162.051436 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -593.573786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.573786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.688099 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.043 local terms energy: -159.722349 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -48.812 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: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -601.190542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.530860 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.034 local terms energy: -165.708949 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -584.342359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.552314 (E_RNA) where: Base-Base interactions energy: -429.655 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.005 local terms energy: -154.892561 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -581.488374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684554 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.000 local terms energy: -143.366158 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.945 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -562.671204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.671204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265804 (E_RNA) where: Base-Base interactions energy: -423.964 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.019 local terms energy: -139.712507 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -553.125754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.125754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.411294 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.023 local terms energy: -136.765360 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -47.973 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: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -545.856998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.856998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.496200 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.284 local terms energy: -139.538499 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -547.446044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.446044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.859532 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.004 local terms energy: -135.436711 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -47.555 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: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -605.628562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.628562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.741788 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.001 local terms energy: -162.810679 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -606.756845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.756845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.893153 (E_RNA) where: Base-Base interactions energy: -444.615 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.013 local terms energy: -162.265408 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -52.881 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: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -592.367373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.367373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.651480 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.010 local terms energy: -159.704262 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -590.367724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.367724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.777986 (E_RNA) where: Base-Base interactions energy: -428.722 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.004 local terms energy: -162.051375 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -589.375955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.375955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.481076 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.001 local terms energy: -157.318406 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -48.406 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -581.496672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.786351 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.001 local terms energy: -153.527883 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -50.274 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: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -573.611724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.611724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045167 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.004 local terms energy: -145.622586 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -571.376384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.376384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571620 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.043 local terms energy: -143.741834 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.920 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -547.973245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.973245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.709602 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.002 local terms energy: -141.841562 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -49.986 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: 258 Temperature: 1.350000 Total energy: -551.694014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.694014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.059076 (E_RNA) where: Base-Base interactions energy: -408.630 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.017 local terms energy: -143.412570 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -47.503 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -607.947203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.947203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.199545 (E_RNA) where: Base-Base interactions energy: -447.425 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.005 local terms energy: -161.037319 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.252 (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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -601.334758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.334758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.622081 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.002 local terms energy: -164.757942 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -592.099067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.099067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190985 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.001 local terms energy: -159.636916 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -594.009190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.009190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.064316 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.002 local terms energy: -159.744636 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.194 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: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -582.272393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.272393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477905 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.004 local terms energy: -146.046808 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -570.979579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.979579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.312060 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.001 local terms energy: -152.896771 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -572.515985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.515985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807805 (E_RNA) where: Base-Base interactions energy: -412.834 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.043 local terms energy: -159.930910 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -553.934443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171770 (E_RNA) where: Base-Base interactions energy: -415.764 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.018 local terms energy: -138.389176 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -48.889 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: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -536.467374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.467374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.223376 (E_RNA) where: Base-Base interactions energy: -394.007 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.041 local terms energy: -143.175247 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -47.602 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -548.533551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.865181 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.000 local terms energy: -137.310599 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -49.229 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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -607.195292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.195292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.301025 (E_RNA) where: Base-Base interactions energy: -446.536 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.011 local terms energy: -161.268385 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.106 (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: 260 Temperature: 0.950000 Total energy: -598.694304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.694304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.009088 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.082 local terms energy: -172.708474 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -49.932 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: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -595.724048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.724048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.802325 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.001 local terms energy: -155.850771 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -581.885291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.885291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907389 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.129 local terms energy: -151.723485 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.940 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -574.592438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604556 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -166.935 Base-Backbone interact. energy: -0.158 local terms energy: -142.020412 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -573.162088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.162088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.589444 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.001 local terms energy: -154.876218 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -574.749422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.749422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.833817 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.000 local terms energy: -153.054287 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.700 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: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -563.898565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.898565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.045618 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.005 local terms energy: -150.309513 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -47.435 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -542.189894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.189894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.901984 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.173 local terms energy: -143.770450 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -548.223296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.223296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.391906 (E_RNA) where: Base-Base interactions energy: -411.108 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.000 local terms energy: -137.283162 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -48.762 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: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -603.669211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153603 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.013 local terms energy: -169.491816 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -603.315795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.646498 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.042 local terms energy: -163.990638 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -49.165 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -599.283276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.283276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.457811 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.007 local terms energy: -161.302744 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -581.619385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.619385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.872207 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.046 local terms energy: -151.401117 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -48.596 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -580.986961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.986961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425191 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.496 local terms energy: -156.392862 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -585.378611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.378611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893987 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.012 local terms energy: -157.205129 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.498 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: 261 Temperature: 1.200000 Total energy: -580.061138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.061138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456701 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.005 local terms energy: -149.909697 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -49.343 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: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -555.263422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.542749 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.314 local terms energy: -151.388038 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.185 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -555.413885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.078238 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.003 local terms energy: -143.256848 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -48.395 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: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -539.010047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.010047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.689412 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.005 local terms energy: -127.123423 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -617.420713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.420713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.795129 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -177.990 Base-Backbone interact. energy: -0.001 local terms energy: -168.207704 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -604.588725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.588725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.785249 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.162 local terms energy: -165.643827 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -590.273224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.273224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.658781 (E_RNA) where: Base-Base interactions energy: -439.554 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.004 local terms energy: -151.101285 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -48.080 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: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -577.153244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.153244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464303 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.157 local terms energy: -153.275948 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.363 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: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -582.876952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.876952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.206493 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.001 local terms energy: -162.472587 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.924 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.359517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.359517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.666635 (E_RNA) where: Base-Base interactions energy: -416.811 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.007 local terms energy: -158.120828 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -567.509493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.509493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.774082 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.001 local terms energy: -139.662800 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -558.079233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.079233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851433 (E_RNA) where: Base-Base interactions energy: -415.841 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.293 local terms energy: -142.716761 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -544.872051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.058996 (E_RNA) where: Base-Base interactions energy: -400.766 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.092 local terms energy: -144.200601 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.019 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -555.540005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.203287 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.006 local terms energy: -150.010586 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -47.722 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -606.030169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341883 (E_RNA) where: Base-Base interactions energy: -444.660 where: short stacking energy: -171.893 Base-Backbone interact. energy: -0.042 local terms energy: -161.640216 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -605.432927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.432927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.461444 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.130 local terms energy: -172.185659 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -592.000778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.000778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396756 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.001 local terms energy: -155.560765 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.875 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: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -595.721590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.721590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337325 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.006 local terms energy: -166.071615 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -581.685810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.685810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965998 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.006 local terms energy: -157.125854 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -567.006575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.388998 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.243 local terms energy: -151.852332 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -566.259267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.259267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508402 (E_RNA) where: Base-Base interactions energy: -415.145 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.016 local terms energy: -152.019287 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -583.221188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.450635 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.002 local terms energy: -154.283858 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.507 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -552.898840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.566746 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.001 local terms energy: -141.047313 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -546.708709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.708709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.582513 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.240 local terms energy: -141.263453 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -615.202815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.202815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.239683 (E_RNA) where: Base-Base interactions energy: -440.741 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.001 local terms energy: -174.601419 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -605.591521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.591521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.906169 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.122 local terms energy: -166.909502 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -50.878 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: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -597.876852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.876852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.941545 (E_RNA) where: Base-Base interactions energy: -440.289 where: short stacking energy: -169.920 Base-Backbone interact. energy: 0.203 local terms energy: -157.855500 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -596.661426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783088 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -170.747 Base-Backbone interact. energy: -0.005 local terms energy: -161.079792 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.556 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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -572.107218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258258 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.014 local terms energy: -144.903293 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -582.223981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.223981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503411 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.006 local terms energy: -149.806223 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -560.961295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284425 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.131 local terms energy: -140.766433 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.286 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: 264 Temperature: 1.250000 Total energy: -581.614077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.614077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282144 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.006 local terms energy: -151.600089 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -556.981514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.981514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225778 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.001 local terms energy: -131.740302 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -48.507 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: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -524.794555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.794555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.046770 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -145.704 Base-Backbone interact. energy: -0.044 local terms energy: -118.619804 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -10.500 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.763 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -607.514615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.514615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.728825 (E_RNA) where: Base-Base interactions energy: -443.983 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.045 local terms energy: -163.700731 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -51.071 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: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -600.363296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.363296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.493086 (E_RNA) where: Base-Base interactions energy: -438.241 where: short stacking energy: -176.775 Base-Backbone interact. energy: -0.011 local terms energy: -162.241106 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -601.592172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.592172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.840230 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.000 local terms energy: -162.411723 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -589.703476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.703476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046221 (E_RNA) where: Base-Base interactions energy: -439.415 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.002 local terms energy: -150.628968 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.499 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: 265 Temperature: 1.100000 Total energy: -589.338134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.338134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.737371 (E_RNA) where: Base-Base interactions energy: -443.815 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.000 local terms energy: -145.922143 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -48.523 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: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -580.143555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.143555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452023 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.001 local terms energy: -154.297792 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -567.999261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.999261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.313235 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.588 local terms energy: -160.603957 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -51.160 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -562.883872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.883872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.254396 (E_RNA) where: Base-Base interactions energy: -414.938 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.000 local terms energy: -148.316314 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -48.768 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -559.883584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.883584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090339 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.004 local terms energy: -141.328908 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.972 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -544.952999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.952999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.546591 (E_RNA) where: Base-Base interactions energy: -412.139 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.004 local terms energy: -133.402754 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -49.772 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: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -613.068110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.068110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.293096 (E_RNA) where: Base-Base interactions energy: -448.733 where: short stacking energy: -174.522 Base-Backbone interact. energy: -0.001 local terms energy: -164.559203 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -605.851294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.005511 (E_RNA) where: Base-Base interactions energy: -445.160 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.001 local terms energy: -160.844399 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -50.321 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -598.618291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.618291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.783490 (E_RNA) where: Base-Base interactions energy: -436.081 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.000 local terms energy: -162.701969 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -579.784048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.784048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.378886 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.042 local terms energy: -144.572353 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.454 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -580.623719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.623719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781254 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.001 local terms energy: -146.097678 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.968 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: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -566.830853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448103 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.001 local terms energy: -151.243791 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.508 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: 266 Temperature: 1.200000 Total energy: -573.757835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.757835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.152946 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.020 local terms energy: -153.161718 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -50.432 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: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -554.793335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.522544 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.001 local terms energy: -149.700612 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -565.114640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.114640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440985 (E_RNA) where: Base-Base interactions energy: -428.129 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.003 local terms energy: -141.553921 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -551.622920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.622920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448996 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.003 local terms energy: -143.144595 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -617.229282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.229282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.439142 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.000 local terms energy: -171.528648 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.965 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -607.087137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.087137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.199057 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -175.892 Base-Backbone interact. energy: -0.005 local terms energy: -159.865734 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.026 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -599.408676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.408676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824818 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.002 local terms energy: -165.078709 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -590.078692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.078692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655779 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.122 local terms energy: -149.955589 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -579.896679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.527269 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.124 local terms energy: -153.426540 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.127 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: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -588.998395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142779 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.008 local terms energy: -154.958955 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -50.765 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -564.633997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.633997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.975623 (E_RNA) where: Base-Base interactions energy: -419.902 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.001 local terms energy: -145.071958 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -46.858 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -562.559707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272053 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.041 local terms energy: -148.408294 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -553.525588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.525588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.793576 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.240 local terms energy: -142.699644 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.495 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -543.337678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.082863 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.005 local terms energy: -134.668017 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -614.786449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.786449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.857794 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.156 local terms energy: -170.761897 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.782 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -601.648060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.648060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.789560 (E_RNA) where: Base-Base interactions energy: -444.099 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.001 local terms energy: -157.689894 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -609.869116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.869116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.131208 (E_RNA) where: Base-Base interactions energy: -444.327 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.001 local terms energy: -165.803505 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -582.372257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.545750 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.044 local terms energy: -157.952756 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -50.180 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -578.724486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.724486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246615 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.002 local terms energy: -154.368643 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -575.026374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.026374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661999 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.079 local terms energy: -151.152706 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -571.809264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.373778 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.001 local terms energy: -151.249704 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.565 (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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -547.689481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.689481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.797256 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.002 local terms energy: -128.471424 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -47.689 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -559.989254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.989254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.359711 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.127 local terms energy: -150.254001 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -51.142 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: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -542.553050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.553050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845881 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.001 local terms energy: -135.338718 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -615.561658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.561658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.983163 (E_RNA) where: Base-Base interactions energy: -444.231 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.001 local terms energy: -171.751595 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.229955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.229955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.380196 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.002 local terms energy: -170.542167 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -594.165518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.165518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.381024 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.009 local terms energy: -158.838190 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -585.500727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.946688 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.290 local terms energy: -151.801360 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -581.892076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190557 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.082 local terms energy: -156.569762 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.169 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: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -579.520121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.696011 (E_RNA) where: Base-Base interactions energy: -419.641 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.001 local terms energy: -160.495116 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -573.077235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.077235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.419603 (E_RNA) where: Base-Base interactions energy: -416.807 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.002 local terms energy: -156.610426 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -51.764 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -561.933644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.933644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.394913 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.001 local terms energy: -148.094767 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -552.552155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.552155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.825194 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.221 local terms energy: -139.275178 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -551.273832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.273832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.661951 (E_RNA) where: Base-Base interactions energy: -413.250 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.003 local terms energy: -138.408634 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -48.701 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: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -610.488010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.488010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.673170 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.004 local terms energy: -167.469339 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -607.246982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.246982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514543 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.001 local terms energy: -165.003841 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -52.142 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: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -590.469335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.544786 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.322 local terms energy: -157.058464 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -593.735684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.735684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.153598 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.002 local terms energy: -166.923031 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -593.446528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.446528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.835054 (E_RNA) where: Base-Base interactions energy: -436.225 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.004 local terms energy: -158.490631 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -574.320102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.320102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871644 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.002 local terms energy: -145.328383 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -570.764324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.764324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947143 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -171.761 Base-Backbone interact. energy: -0.001 local terms energy: -137.744598 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -49.511 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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -569.052219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.052219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204632 (E_RNA) where: Base-Base interactions energy: -426.372 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.009 local terms energy: -142.823873 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -45.565 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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -539.036889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.036889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.476802 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.005 local terms energy: -129.820556 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -45.355 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: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -541.545613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.545613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.099717 (E_RNA) where: Base-Base interactions energy: -398.317 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.008 local terms energy: -143.775170 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -49.107 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: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -613.009489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.009489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.160108 (E_RNA) where: Base-Base interactions energy: -446.764 where: short stacking energy: -174.478 Base-Backbone interact. energy: -0.041 local terms energy: -166.841500 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -605.684229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.052765 (E_RNA) where: Base-Base interactions energy: -444.916 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.001 local terms energy: -162.314909 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -603.417446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.417446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772806 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -176.388 Base-Backbone interact. energy: -0.122 local terms energy: -154.734762 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -53.294 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -590.036334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.119969 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.414 local terms energy: -156.907054 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -584.958236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.958236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.401372 (E_RNA) where: Base-Base interactions energy: -432.148 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.006 local terms energy: -156.034673 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -576.404384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.404384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.639664 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.019 local terms energy: -146.956491 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -46.260 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -572.054633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.054633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.317320 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.001 local terms energy: -152.584251 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -46.529 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: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -548.183580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.364795 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.353 local terms energy: -141.713543 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -46.238 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: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -556.530514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.530514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.837631 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.001 local terms energy: -139.794131 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -48.750 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -547.246074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.246074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.950243 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.000 local terms energy: -149.279081 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -47.688 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: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -623.434702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.434702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.614209 (E_RNA) where: Base-Base interactions energy: -456.123 where: short stacking energy: -176.019 Base-Backbone interact. energy: -0.001 local terms energy: -167.944845 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -602.936270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.936270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.057657 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.001 local terms energy: -160.844014 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -49.055 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -597.600046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.600046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897447 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.005 local terms energy: -164.611201 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -589.580846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.580846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.830680 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.001 local terms energy: -158.688777 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.490 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -576.482800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.482800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.603294 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.314 local terms energy: -153.632226 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -48.224 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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -581.139572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.139572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330997 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.209 local terms energy: -153.569557 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -563.014437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.014437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.311335 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.001 local terms energy: -160.092601 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -553.957163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.957163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.572732 (E_RNA) where: Base-Base interactions energy: -406.983 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.012 local terms energy: -147.576967 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -48.454 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -550.196054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.331559 (E_RNA) where: Base-Base interactions energy: -415.558 where: short stacking energy: -157.168 Base-Backbone interact. energy: 0.184 local terms energy: -134.958002 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -48.136 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -537.418659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.418659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.148520 (E_RNA) where: Base-Base interactions energy: -391.210 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.430 local terms energy: -146.508425 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -616.695709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.695709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856103 (E_RNA) where: Base-Base interactions energy: -445.839 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.002 local terms energy: -171.345265 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.160 (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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -599.114904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.235316 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.002 local terms energy: -155.648364 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -596.578431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.578431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.684481 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.017 local terms energy: -158.949071 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -589.188422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.527481 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.041 local terms energy: -158.419834 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -47.026 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: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -589.515331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.549872 (E_RNA) where: Base-Base interactions energy: -437.394 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.001 local terms energy: -152.155031 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -51.928 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -578.111573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.111573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.221713 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.043 local terms energy: -148.436911 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -578.205966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.360183 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.006 local terms energy: -151.671874 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -48.330 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -554.295705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.416292 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.001 local terms energy: -141.933960 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -47.270 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: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -564.316888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.316888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806963 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.041 local terms energy: -149.740421 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -526.515207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.515207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.219999 (E_RNA) where: Base-Base interactions energy: -397.921 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.003 local terms energy: -129.663325 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -610.487464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.487464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.643934 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.001 local terms energy: -175.736356 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -52.760 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: 274 Temperature: 0.950000 Total energy: -599.919181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.301548 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.127 local terms energy: -166.158358 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -597.527914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.527914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694646 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.005 local terms energy: -159.720939 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -599.348401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485415 (E_RNA) where: Base-Base interactions energy: -439.039 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.000 local terms energy: -160.445664 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.750 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -577.834381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915407 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.292 local terms energy: -142.900358 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -580.950251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.602127 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.001 local terms energy: -154.160508 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -572.681983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.681983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916270 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.213 local terms energy: -143.917500 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -557.923492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.055663 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.008 local terms energy: -130.573614 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.042 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -560.145862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.145862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.265171 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.002 local terms energy: -134.565953 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -48.748 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -524.403326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.403326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.732356 (E_RNA) where: Base-Base interactions energy: -391.730 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.250 local terms energy: -132.868588 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -613.017256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.017256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.246629 (E_RNA) where: Base-Base interactions energy: -443.446 where: short stacking energy: -176.517 Base-Backbone interact. energy: -0.001 local terms energy: -170.406639 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -597.953135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.053637 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.001 local terms energy: -164.477850 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.548 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: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -594.175439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.393978 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.002 local terms energy: -157.007627 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -582.200643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.200643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772433 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.001 local terms energy: -154.261047 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -576.301894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.301894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792533 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.280 local terms energy: -155.067326 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.052 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -569.858753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252155 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.007 local terms energy: -141.805967 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -50.816 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -571.301424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.301424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782402 (E_RNA) where: Base-Base interactions energy: -413.574 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.001 local terms energy: -158.207833 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.946 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: 275 Temperature: 1.250000 Total energy: -570.828120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.828120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.041081 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.008 local terms energy: -148.272903 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -569.049768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.049768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342007 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.290 local terms energy: -145.759682 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -49.513 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: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -519.352408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.352408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.937315 (E_RNA) where: Base-Base interactions energy: -388.945 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.213 local terms energy: -130.779171 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -42.762 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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -610.722893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.722893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.752329 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.001 local terms energy: -169.127375 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -52.071 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -610.787307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.787307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.894454 (E_RNA) where: Base-Base interactions energy: -445.701 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.000 local terms energy: -165.193158 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -595.879739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.938805 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.011 local terms energy: -165.766601 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.093 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: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -591.083337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.083337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138047 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.017 local terms energy: -158.056046 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -581.147779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337877 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.006 local terms energy: -152.289154 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.230 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -576.489494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.489494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044633 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -168.233 Base-Backbone interact. energy: -0.006 local terms energy: -155.784329 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -581.452962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629353 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -162.770 Base-Backbone interact. energy: 2.291 local terms energy: -157.460891 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.763 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: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -563.743972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.592200 (E_RNA) where: Base-Base interactions energy: -421.984 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.001 local terms energy: -142.779370 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -557.461386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.461386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.130595 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.001 local terms energy: -142.137991 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -529.574946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.574946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.944062 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -150.774 Base-Backbone interact. energy: -0.238 local terms energy: -131.242928 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.369 (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: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -607.248061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.248061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.296616 (E_RNA) where: Base-Base interactions energy: -447.894 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.000 local terms energy: -159.402466 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -617.494135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.494135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.716966 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.000 local terms energy: -179.377120 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -596.714483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.714483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951193 (E_RNA) where: Base-Base interactions energy: -431.458 where: short stacking energy: -167.580 Base-Backbone interact. energy: 0.188 local terms energy: -165.681309 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -49.897 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: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -587.303734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434522 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.001 local terms energy: -164.829514 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -585.994155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.994155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.262976 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.004 local terms energy: -159.183718 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -47.648 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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -572.157598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554539 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.217 local terms energy: -160.288019 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -568.003623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.003623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.120119 (E_RNA) where: Base-Base interactions energy: -431.124 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.123 local terms energy: -136.872400 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -48.641 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -561.228931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.228931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.786218 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.002 local terms energy: -141.835244 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -557.477378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.477378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.924950 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.239 local terms energy: -142.868664 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -49.917 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -540.998457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.998457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.542358 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.625 local terms energy: -142.707819 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -617.970871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.970871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.090315 (E_RNA) where: Base-Base interactions energy: -450.590 where: short stacking energy: -173.233 Base-Backbone interact. energy: -0.002 local terms energy: -167.498904 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -595.876908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.876908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.947442 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.239 local terms energy: -153.010227 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.065 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -594.218848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.218848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603612 (E_RNA) where: Base-Base interactions energy: -437.626 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.005 local terms energy: -157.171258 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -590.419683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771014 (E_RNA) where: Base-Base interactions energy: -429.193 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.016 local terms energy: -161.561984 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -594.659907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.038686 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.003 local terms energy: -157.609689 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -51.356 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -572.887987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.887987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.215394 (E_RNA) where: Base-Base interactions energy: -431.941 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.001 local terms energy: -141.273425 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -589.667280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.667280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815930 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.238 local terms energy: -156.381346 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -567.253924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.253924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.726838 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.001 local terms energy: -158.346936 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.896 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -542.550234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.550234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.868681 (E_RNA) where: Base-Base interactions energy: -394.641 where: short stacking energy: -143.624 Base-Backbone interact. energy: -0.637 local terms energy: -148.581645 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -537.874963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.874963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.366368 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.003 local terms energy: -119.556990 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -49.524 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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -613.671424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.671424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.742038 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.000 local terms energy: -169.881788 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -50.377 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -608.923301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.923301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.130477 (E_RNA) where: Base-Base interactions energy: -449.947 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.000 local terms energy: -162.823008 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -587.691272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.691272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.004319 (E_RNA) where: Base-Base interactions energy: -425.901 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.002 local terms energy: -162.101773 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -591.468399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.468399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.655478 (E_RNA) where: Base-Base interactions energy: -433.371 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.018 local terms energy: -158.266673 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.440 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -582.239209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.380102 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.006 local terms energy: -155.917395 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -47.091 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: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -580.824418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.445442 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -154.247299 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -571.362309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.585281 (E_RNA) where: Base-Base interactions energy: -423.232 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.246 local terms energy: -148.106682 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -557.397755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.661331 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.007 local terms energy: -135.085418 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -46.893 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -541.516210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.516210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.845929 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -147.321 Base-Backbone interact. energy: -0.001 local terms energy: -143.928278 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -43.509 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -544.381397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.381397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.830484 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.634 local terms energy: -129.309940 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -49.218 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: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -613.198663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.198663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.569435 (E_RNA) where: Base-Base interactions energy: -443.557 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.281 local terms energy: -170.003209 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -622.210895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.210895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.219047 (E_RNA) where: Base-Base interactions energy: -450.048 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.002 local terms energy: -172.314129 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -603.232625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.232625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.632599 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.002 local terms energy: -163.604226 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -581.719778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.072571 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.002 local terms energy: -153.055651 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -577.448536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.485380 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.001 local terms energy: -148.105059 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -47.142 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -579.101573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.101573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309162 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.000 local terms energy: -154.006127 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -569.460011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.460011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.171293 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.003 local terms energy: -159.372906 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -561.056774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.056774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477336 (E_RNA) where: Base-Base interactions energy: -419.444 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -142.031876 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -559.173784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.173784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525972 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.000 local terms energy: -144.311217 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.763 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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -513.977791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.977791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.547750 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.004 local terms energy: -128.665226 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -610.958604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.958604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.042863 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -172.758 Base-Backbone interact. energy: -0.000 local terms energy: -171.882876 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -604.865967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.278407 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.005 local terms energy: -171.755360 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -604.840710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.840710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.161405 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.002 local terms energy: -161.749046 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.008 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: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -586.523093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592628 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.002 local terms energy: -155.096916 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.070 (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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -579.052379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.052379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.255239 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.009 local terms energy: -153.646208 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -576.758437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.758437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.999427 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -141.875349 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -47.752 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -580.716583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.716583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.137197 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.002 local terms energy: -153.132213 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -559.158208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.158208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741792 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.008 local terms energy: -146.420618 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -551.329148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.329148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.745927 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.280 local terms energy: -137.296206 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -520.358158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.358158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.778557 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -152.623 Base-Backbone interact. energy: -0.294 local terms energy: -127.009519 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -614.532025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.532025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.668409 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -178.714 Base-Backbone interact. energy: -0.001 local terms energy: -165.978420 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -603.969460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.969460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.099098 (E_RNA) where: Base-Base interactions energy: -445.986 where: short stacking energy: -173.182 Base-Backbone interact. energy: -0.000 local terms energy: -158.112436 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -587.401986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.475959 (E_RNA) where: Base-Base interactions energy: -438.692 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.165 local terms energy: -148.619392 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.087 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: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -588.511808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044431 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.001 local terms energy: -157.511001 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -581.134951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.134951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.564251 (E_RNA) where: Base-Base interactions energy: -430.997 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.003 local terms energy: -150.564046 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.504 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -574.302167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.302167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364818 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.005 local terms energy: -153.973943 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -48.997 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: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -578.989499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.989499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.099681 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.001 local terms energy: -151.259172 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -47.838 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: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -571.265557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.783873 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.003 local terms energy: -143.775457 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -568.984371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.317504 (E_RNA) where: Base-Base interactions energy: -422.831 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.020 local terms energy: -146.467290 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -50.495 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -520.565437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.565437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.769806 (E_RNA) where: Base-Base interactions energy: -392.408 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.010 local terms energy: -128.351636 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -40.443 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -613.321127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.321127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.464038 (E_RNA) where: Base-Base interactions energy: -450.203 where: short stacking energy: -175.455 Base-Backbone interact. energy: -0.010 local terms energy: -163.250818 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.537 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: 283 Temperature: 0.950000 Total energy: -597.567481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.567481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.831838 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.001 local terms energy: -165.624742 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -598.380972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.574455 (E_RNA) where: Base-Base interactions energy: -442.321 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.156 local terms energy: -156.103268 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -582.796483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.191251 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.003 local terms energy: -152.299873 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -588.574201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.574201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022649 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.002 local terms energy: -160.345526 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -581.159854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.418498 (E_RNA) where: Base-Base interactions energy: -424.822 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.273 local terms energy: -156.323829 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -50.795 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -568.543871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.543871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.674193 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.002 local terms energy: -147.156663 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -557.963147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.963147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335407 (E_RNA) where: Base-Base interactions energy: -415.655 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.059 local terms energy: -142.621835 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -559.408643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.408643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.708127 (E_RNA) where: Base-Base interactions energy: -419.558 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.007 local terms energy: -141.317767 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -530.154881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.154881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773708 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.012 local terms energy: -131.462079 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -615.327582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.327582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.424151 (E_RNA) where: Base-Base interactions energy: -447.508 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.001 local terms energy: -169.053494 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -593.175469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.289029 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -173.494 Base-Backbone interact. energy: -0.001 local terms energy: -153.739887 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -51.930 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -595.900134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.900134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.211350 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -167.123 Base-Backbone interact. energy: 1.625 local terms energy: -165.606727 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -594.842477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.842477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162691 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.002 local terms energy: -151.138358 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -586.931941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.931941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.120917 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.170 local terms energy: -153.871230 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -568.890628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.890628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072402 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.002 local terms energy: -145.367685 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -573.969384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.969384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.044289 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.030 local terms energy: -163.121096 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.690 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: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -552.963676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.963676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.238422 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.006 local terms energy: -141.835132 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -549.231181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.231181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.898143 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.083 local terms energy: -138.120118 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -504.447441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.447441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.289305 (E_RNA) where: Base-Base interactions energy: -368.020 where: short stacking energy: -132.128 Base-Backbone interact. energy: -0.002 local terms energy: -137.267346 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -42.679 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -611.229367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.229367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.674776 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.001 local terms energy: -176.220201 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -596.183599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.183599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.338358 (E_RNA) where: Base-Base interactions energy: -436.691 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.002 local terms energy: -159.645853 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -594.752385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.845568 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.042 local terms energy: -157.150003 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.740 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -592.273996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521904 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.000 local terms energy: -153.120401 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.316 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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -588.121476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.693031 (E_RNA) where: Base-Base interactions energy: -431.198 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.006 local terms energy: -157.489291 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -578.722964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.722964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020138 (E_RNA) where: Base-Base interactions energy: -425.637 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.293 local terms energy: -153.090587 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -47.502 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -568.504138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.504138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901201 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.587 local terms energy: -152.747921 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -550.887327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.887327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251287 (E_RNA) where: Base-Base interactions energy: -414.441 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.002 local terms energy: -137.533009 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -561.477414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.477414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674263 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.001 local terms energy: -140.103800 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -48.066 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -530.187742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.187742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.405892 (E_RNA) where: Base-Base interactions energy: -405.211 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.004 local terms energy: -125.517683 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -619.148256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.148256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.291233 (E_RNA) where: Base-Base interactions energy: -454.006 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.001 local terms energy: -165.384685 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -593.970551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159315 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.003 local terms energy: -160.056679 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -601.617000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630242 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.011 local terms energy: -158.175573 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -587.450979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.450979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.765220 (E_RNA) where: Base-Base interactions energy: -430.216 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.007 local terms energy: -157.657041 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -587.478718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.478718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950817 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.001 local terms energy: -156.076683 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -566.552811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.965012 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -162.632 Base-Backbone interact. energy: 1.097 local terms energy: -148.947748 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -569.793099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.793099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.989306 (E_RNA) where: Base-Base interactions energy: -422.625 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.001 local terms energy: -147.363287 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.600 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -567.307067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.307067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.522489 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.002 local terms energy: -143.352047 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -546.010687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.010687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752433 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.001 local terms energy: -142.197293 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -46.054 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -545.432252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.432252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.696729 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.008 local terms energy: -136.633822 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -611.816828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.816828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.892294 (E_RNA) where: Base-Base interactions energy: -452.866 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.002 local terms energy: -159.023767 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -604.053319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.103987 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.416 local terms energy: -171.146726 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -51.546 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: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -595.229255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.429410 (E_RNA) where: Base-Base interactions energy: -437.294 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.001 local terms energy: -158.134955 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -591.622829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.622829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.049225 (E_RNA) where: Base-Base interactions energy: -437.007 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.001 local terms energy: -155.040412 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -572.508990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725602 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.003 local terms energy: -152.711429 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -576.498690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.498690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.199356 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.001 local terms energy: -157.952565 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -49.421 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: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -563.831426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.831426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335801 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.003 local terms energy: -144.168685 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -553.677348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.677348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.804844 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.003 local terms energy: -140.066631 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -47.264 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: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -556.640648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.355403 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.011 local terms energy: -142.643715 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.761 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -546.092236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.092236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903458 (E_RNA) where: Base-Base interactions energy: -408.734 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.001 local terms energy: -140.626219 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -613.141299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.141299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.424150 (E_RNA) where: Base-Base interactions energy: -446.366 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.001 local terms energy: -167.057676 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -605.288923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.288923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.511099 (E_RNA) where: Base-Base interactions energy: -444.744 where: short stacking energy: -174.194 Base-Backbone interact. energy: -0.002 local terms energy: -160.841633 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -601.650000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.903036 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.000 local terms energy: -160.811401 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -52.057 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -589.706986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159192 (E_RNA) where: Base-Base interactions energy: -437.577 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.001 local terms energy: -152.580907 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -51.968 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -582.152064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524747 (E_RNA) where: Base-Base interactions energy: -427.323 where: short stacking energy: -169.637 Base-Backbone interact. energy: -0.003 local terms energy: -157.783994 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -585.928977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.928977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200910 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.001 local terms energy: -151.671121 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -561.271944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.719541 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.005 local terms energy: -129.308749 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -49.212 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: 288 Temperature: 1.250000 Total energy: -571.883337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.212027 (E_RNA) where: Base-Base interactions energy: -423.084 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.003 local terms energy: -149.124617 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -49.553 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: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -564.012566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.012566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.629707 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.003 local terms energy: -145.622976 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -540.215275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.793616 (E_RNA) where: Base-Base interactions energy: -408.720 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.002 local terms energy: -132.685778 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -607.673488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.673488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087803 (E_RNA) where: Base-Base interactions energy: -439.559 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.000 local terms energy: -168.528236 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -612.140380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.140380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.233390 (E_RNA) where: Base-Base interactions energy: -446.954 where: short stacking energy: -176.548 Base-Backbone interact. energy: -0.015 local terms energy: -165.263831 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -49.555 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -609.161078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.161078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.378410 (E_RNA) where: Base-Base interactions energy: -442.893 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.000 local terms energy: -166.484736 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.004 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -594.292408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.418131 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.280 local terms energy: -160.730919 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -579.273173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401922 (E_RNA) where: Base-Base interactions energy: -434.708 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.006 local terms energy: -146.179030 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -571.624890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.624890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012436 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.003 local terms energy: -146.436731 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -47.816 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -564.228172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.228172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571187 (E_RNA) where: Base-Base interactions energy: -409.453 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.005 local terms energy: -155.230396 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -563.569098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.569098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.124109 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -165.925 Base-Backbone interact. energy: 0.735 local terms energy: -144.378014 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -568.908829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.137149 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.000 local terms energy: -149.301662 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -546.933446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.933446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.138138 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.242 local terms energy: -133.510304 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -46.614 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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -615.647764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.647764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.140915 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.001 local terms energy: -172.832675 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -52.481 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -601.101482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.728527 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.131 local terms energy: -168.466236 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -606.522438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.522438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.671174 (E_RNA) where: Base-Base interactions energy: -445.346 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.000 local terms energy: -162.990375 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -597.674557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.674557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.840738 (E_RNA) where: Base-Base interactions energy: -437.792 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.002 local terms energy: -160.046733 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -584.305730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.597541 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.001 local terms energy: -154.037110 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.730 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: 290 Temperature: 1.150000 Total energy: -579.930223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104107 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.008 local terms energy: -148.642336 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -560.785862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982778 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.002 local terms energy: -146.645679 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -562.708529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.708529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.349044 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.001 local terms energy: -145.414267 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -50.141 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: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -560.137018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.137018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495554 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.001 local terms energy: -134.557946 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -546.628808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.628808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.575531 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.013 local terms energy: -139.718157 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -45.576 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -611.766681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.292995 (E_RNA) where: Base-Base interactions energy: -446.638 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.588 local terms energy: -165.066943 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -608.207769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.207769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.540224 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.000 local terms energy: -169.078813 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -587.931432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.931432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250054 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.001 local terms energy: -151.932664 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -592.017317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.017317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195682 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.015 local terms energy: -160.442638 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -48.914 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: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -583.492792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.492792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.806254 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.003 local terms energy: -147.079492 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -570.308399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.308399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.522772 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.122 local terms energy: -148.457830 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -573.992876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.992876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.646994 (E_RNA) where: Base-Base interactions energy: -420.874 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.009 local terms energy: -153.763489 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -555.073980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.073980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368607 (E_RNA) where: Base-Base interactions energy: -408.871 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.082 local terms energy: -146.415689 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -49.363 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: 291 Temperature: 1.300000 Total energy: -556.659354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.753988 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.002 local terms energy: -131.550769 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -46.513 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -532.152335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.152335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.825109 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.019 local terms energy: -128.810305 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -612.321829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.321829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.707396 (E_RNA) where: Base-Base interactions energy: -448.111 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.002 local terms energy: -164.594109 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -606.032556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050167 (E_RNA) where: Base-Base interactions energy: -448.812 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.000 local terms energy: -157.237425 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -592.090517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.090517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402267 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.004 local terms energy: -157.149817 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -52.067 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -590.014056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.014056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564680 (E_RNA) where: Base-Base interactions energy: -428.935 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.001 local terms energy: -161.627962 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -46.996 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -574.122327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.122327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.660888 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.001 local terms energy: -149.610435 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -578.546141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.546141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.890980 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.002 local terms energy: -155.482649 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -570.784360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.323230 (E_RNA) where: Base-Base interactions energy: -423.623 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.002 local terms energy: -147.698930 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -560.543321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.543321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.104222 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.293 local terms energy: -140.113800 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -551.096169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.096169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.193751 (E_RNA) where: Base-Base interactions energy: -410.922 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.281 local terms energy: -139.990752 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -48.431 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: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -546.363011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.363011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.677256 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -151.555 Base-Backbone interact. energy: -0.254 local terms energy: -133.210252 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -46.671 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -610.232623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.232623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.511355 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.000 local terms energy: -168.733216 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -51.619 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -600.221176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.221176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.641652 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.002 local terms energy: -164.255324 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -594.463319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.463319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.530726 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.002 local terms energy: -154.868231 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.584 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: 293 Temperature: 1.050000 Total energy: -597.949825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.949825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.119265 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -172.437 Base-Backbone interact. energy: -0.123 local terms energy: -154.318542 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -51.165 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -586.522208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.522208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894658 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.239 local terms energy: -156.868608 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -573.886818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.886818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.171851 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.002 local terms energy: -130.146942 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -8.105 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -572.945336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.395990 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.001 local terms energy: -141.960223 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -48.940 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -555.225798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.225798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.687606 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.015 local terms energy: -138.438808 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -46.200 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: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -550.735286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.119982 (E_RNA) where: Base-Base interactions energy: -408.389 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.024 local terms energy: -142.707016 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -50.786 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: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -556.057928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.057928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.067116 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.001 local terms energy: -152.309963 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 1.009 (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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -607.681632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.681632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.003311 (E_RNA) where: Base-Base interactions energy: -444.654 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.029 local terms energy: -163.320136 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.666 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -600.495859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.495859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.516290 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.005 local terms energy: -162.164405 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -595.708718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.708718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.034895 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.000 local terms energy: -165.843325 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -593.792825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.792825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.937697 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.003 local terms energy: -159.975513 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -51.284 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: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -580.744921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.012749 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.289 local terms energy: -152.703855 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -577.495098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.495098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.637066 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.001 local terms energy: -148.410408 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -51.719 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -556.174765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.174765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.647609 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.001 local terms energy: -134.560877 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -47.854 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -578.965466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.965466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332646 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.001 local terms energy: -142.650543 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -549.975271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.975271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305321 (E_RNA) where: Base-Base interactions energy: -419.596 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.157 local terms energy: -130.552098 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -46.373 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: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -545.485472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.485472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.919834 (E_RNA) where: Base-Base interactions energy: -411.385 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.081 local terms energy: -134.454665 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -45.271 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: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -614.037886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.037886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.093316 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.001 local terms energy: -174.799514 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -606.755843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.755843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.862216 (E_RNA) where: Base-Base interactions energy: -434.084 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.006 local terms energy: -173.314139 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -608.382478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.382478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.480843 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.041 local terms energy: -164.769301 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -52.691 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -588.061803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.166562 (E_RNA) where: Base-Base interactions energy: -435.266 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.002 local terms energy: -152.898763 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -51.589 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: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -589.635130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.658954 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.004 local terms energy: -151.705486 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -583.186624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.639984 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.002 local terms energy: -150.843487 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -49.702 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -576.275924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.275924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790578 (E_RNA) where: Base-Base interactions energy: -433.274 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.006 local terms energy: -143.510163 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -573.594221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.594221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813685 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.527 local terms energy: -147.302967 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -561.202982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.633159 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.001 local terms energy: -143.415176 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -550.907778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.907778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.255718 (E_RNA) where: Base-Base interactions energy: -409.990 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.034 local terms energy: -141.231450 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -45.593 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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -617.110018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.110018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.254657 (E_RNA) where: Base-Base interactions energy: -451.312 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.001 local terms energy: -165.941262 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.547 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: 296 Temperature: 0.950000 Total energy: -600.109580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.109580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588565 (E_RNA) where: Base-Base interactions energy: -441.781 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.097 local terms energy: -158.710123 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -51.539 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -592.839449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.839449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125038 (E_RNA) where: Base-Base interactions energy: -443.141 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.002 local terms energy: -149.982407 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -594.204903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.341547 (E_RNA) where: Base-Base interactions energy: -440.456 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.002 local terms energy: -153.883766 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -47.466 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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -577.900480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.900480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.961752 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.002 local terms energy: -152.640030 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -50.666 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: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -585.047488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.047488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.197509 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.002 local terms energy: -156.231723 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -49.754 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: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -583.419206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.835031 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.145 local terms energy: -162.793427 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.285 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -561.789118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.789118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983910 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.001 local terms energy: -148.381254 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -46.155 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: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -552.322827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.322827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.555057 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -157.045 Base-Backbone interact. energy: 1.317 local terms energy: -140.069877 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -46.596 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -544.223845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.223845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.676690 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.002 local terms energy: -134.503548 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -47.277 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: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -613.103089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.103089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.442063 (E_RNA) where: Base-Base interactions energy: -449.522 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.042 local terms energy: -164.349490 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.339 (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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -600.528288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.911837 (E_RNA) where: Base-Base interactions energy: -448.726 where: short stacking energy: -175.491 Base-Backbone interact. energy: -0.002 local terms energy: -152.183744 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -51.081 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -600.307075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.307075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448195 (E_RNA) where: Base-Base interactions energy: -442.175 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.003 local terms energy: -158.269776 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -50.480 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: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -587.025988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.025988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.331319 (E_RNA) where: Base-Base interactions energy: -426.952 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.001 local terms energy: -160.378177 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -577.748541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.748541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.857512 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.003 local terms energy: -140.797485 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -48.932 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: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -592.557761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881400 (E_RNA) where: Base-Base interactions energy: -435.252 where: short stacking energy: -165.020 Base-Backbone interact. energy: 0.641 local terms energy: -158.270224 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -569.835652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.835652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073879 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.012 local terms energy: -149.773285 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -47.046 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: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -560.933473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.933473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.218512 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.006 local terms energy: -131.620808 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -49.199 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -563.644743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.266394 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.003 local terms energy: -154.279324 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -536.109788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.109788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.650881 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.005 local terms energy: -134.304542 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -44.676 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: 298 Temperature: 0.900000 Total energy: -609.011573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.011573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.552078 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.008 local terms energy: -172.743505 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.866 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: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -607.653299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.653299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.855866 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.160 local terms energy: -166.774620 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -51.338 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: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -600.146393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.146393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254636 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.041 local terms energy: -160.044556 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.842 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -589.452871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.452871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.721438 (E_RNA) where: Base-Base interactions energy: -428.368 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.000 local terms energy: -161.353391 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -592.869187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274472 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.240 local terms energy: -161.344524 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.219 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: 298 Temperature: 1.150000 Total energy: -576.502144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.002747 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -161.217 Base-Backbone interact. energy: -1.002 local terms energy: -155.423003 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -46.841 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -579.731748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.052809 (E_RNA) where: Base-Base interactions energy: -433.558 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.001 local terms energy: -146.494472 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -48.344 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: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -548.616405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.616405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.546445 (E_RNA) where: Base-Base interactions energy: -416.931 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.002 local terms energy: -134.053924 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -540.760693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.760693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250707 (E_RNA) where: Base-Base interactions energy: -399.884 where: short stacking energy: -145.833 Base-Backbone interact. energy: 0.022 local terms energy: -141.929164 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -552.375753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.375753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.136066 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.001 local terms energy: -145.780781 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.776 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: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -615.851987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.851987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.993136 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.000 local terms energy: -173.404144 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -53.250 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: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -602.739422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.739422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.813185 (E_RNA) where: Base-Base interactions energy: -446.634 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.005 local terms energy: -156.173799 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.775 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: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -587.198299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.623845 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.001 local terms energy: -155.792007 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -595.544104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.544104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.963466 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.000 local terms energy: -161.505667 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -49.898 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -585.248863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.248863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.399883 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.001 local terms energy: -147.168336 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -49.967 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -588.422999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.422999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612007 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.002 local terms energy: -153.256452 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -572.934067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340820 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.011 local terms energy: -150.751497 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -554.446495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.446495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.625556 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.023 local terms energy: -134.046163 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -48.329 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -563.749644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.042083 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.002 local terms energy: -146.071933 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.984 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -552.501965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.164213 (E_RNA) where: Base-Base interactions energy: -413.549 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.003 local terms energy: -139.612482 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.016 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -618.940855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.940855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.088511 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.011 local terms energy: -177.046464 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -51.553 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: 300 Temperature: 0.950000 Total energy: -610.676787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.676787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.953728 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.001 local terms energy: -173.158679 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -50.315 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -600.757323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.757323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972611 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.000 local terms energy: -159.734487 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.280 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: 300 Temperature: 1.050000 Total energy: -589.883914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.883914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069693 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.001 local terms energy: -151.735569 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.180 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: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -575.923194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.923194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165190 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.000 local terms energy: -147.625770 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.978 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: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -573.995787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821607 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.006 local terms energy: -152.802185 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -571.527229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.527229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.688931 (E_RNA) where: Base-Base interactions energy: -426.843 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.644 local terms energy: -144.202393 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -47.732 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -569.824723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.824723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.926826 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.003 local terms energy: -142.640844 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -45.110 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: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -563.669696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.669696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787411 (E_RNA) where: Base-Base interactions energy: -422.077 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.001 local terms energy: -141.710043 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.802 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -544.153690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.153690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.369380 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.291 local terms energy: -140.409529 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -617.053003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.053003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.171381 (E_RNA) where: Base-Base interactions energy: -453.097 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.000 local terms energy: -164.074353 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.839 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -603.662907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.662907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.808402 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -172.044 Base-Backbone interact. energy: -0.000 local terms energy: -163.627099 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -606.033846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.033846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.069358 (E_RNA) where: Base-Base interactions energy: -448.963 where: short stacking energy: -174.430 Base-Backbone interact. energy: -0.000 local terms energy: -157.105783 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -591.316014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.316014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.644120 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.041 local terms energy: -152.833798 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -577.562109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885900 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.124 local terms energy: -156.097157 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -47.720 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -579.867837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.867837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.923862 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.000 local terms energy: -153.385542 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.670 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: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -566.758336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.327510 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.289 local terms energy: -150.947366 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -558.409074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.409074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.481383 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -152.470 Base-Backbone interact. energy: -0.001 local terms energy: -145.117483 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -569.429870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.647346 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -160.733 Base-Backbone interact. energy: 0.026 local terms energy: -145.609606 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -50.192 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: 301 Temperature: 1.350000 Total energy: -539.773103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.773103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.180925 (E_RNA) where: Base-Base interactions energy: -409.374 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.006 local terms energy: -130.963392 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -613.889239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.889239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.026951 (E_RNA) where: Base-Base interactions energy: -448.845 where: short stacking energy: -170.177 Base-Backbone interact. energy: -0.002 local terms energy: -165.179950 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.675 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -605.763643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057512 (E_RNA) where: Base-Base interactions energy: -440.460 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.001 local terms energy: -165.596366 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -609.142158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.142158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.406909 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -175.395 Base-Backbone interact. energy: -0.000 local terms energy: -164.247543 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -587.326093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.634908 (E_RNA) where: Base-Base interactions energy: -431.999 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.001 local terms energy: -155.635257 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -580.875747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.875747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.370512 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.002 local terms energy: -157.483453 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -579.854735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136582 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.001 local terms energy: -150.765559 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -564.610121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.610121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.021553 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -156.705 Base-Backbone interact. energy: -0.165 local terms energy: -159.410846 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -558.192617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.192617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.749848 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.329 local terms energy: -129.612364 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -553.323459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.323459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.013779 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.008 local terms energy: -145.193844 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -554.284810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.284810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.964733 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.004 local terms energy: -149.952660 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -609.965207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.965207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.134856 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.298 local terms energy: -169.676073 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -607.363846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.363846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655243 (E_RNA) where: Base-Base interactions energy: -442.184 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.001 local terms energy: -165.488920 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -596.542202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.542202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701865 (E_RNA) where: Base-Base interactions energy: -438.422 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.001 local terms energy: -158.278534 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -597.251498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.251498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388594 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.006 local terms energy: -157.228079 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.047 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -584.819259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.819259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.157163 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.001 local terms energy: -149.900803 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -587.659973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.659973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.915462 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.002 local terms energy: -153.994358 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -569.834877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.305616 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.001 local terms energy: -141.300364 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -542.068422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.244234 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.028 local terms energy: -134.569232 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -540.284801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.284801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.905266 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -157.108 Base-Backbone interact. energy: -1.163 local terms energy: -131.610411 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.796 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -548.680091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.680091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.949673 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.001 local terms energy: -138.480489 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -45.045 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: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.048399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.048399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.255356 (E_RNA) where: Base-Base interactions energy: -442.294 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.163 local terms energy: -167.849493 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -610.848316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.848316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.103118 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.000 local terms energy: -179.392116 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -50.932 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: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -592.169416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356628 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.042 local terms energy: -149.032786 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -591.451640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.451640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.808877 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.239 local terms energy: -161.601421 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -51.738 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: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -576.000282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.000282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451910 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.000 local terms energy: -154.326549 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -45.971 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -576.994019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523925 (E_RNA) where: Base-Base interactions energy: -420.198 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.152 local terms energy: -157.174181 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.596 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: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -553.327958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.327958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.625831 (E_RNA) where: Base-Base interactions energy: -414.135 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.240 local terms energy: -139.250536 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -46.163 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -522.285698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.285698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.075274 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.012 local terms energy: -129.854665 where: bonds (distance) C4'-P energy: -8.414 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -555.584152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.584152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.732598 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.283 local terms energy: -136.655994 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -48.094 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -519.493409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.493409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.945049 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.283 local terms energy: -109.347573 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -42.592 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: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -605.489913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.489913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858301 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.002 local terms energy: -163.875799 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -47.402 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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -609.998830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.293684 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.000 local terms energy: -168.179927 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -598.666169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.789714 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.167 local terms energy: -157.119341 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -583.512533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673384 (E_RNA) where: Base-Base interactions energy: -429.534 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.002 local terms energy: -154.137553 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -47.629 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: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -588.836400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.060744 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.003 local terms energy: -153.756502 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -564.715373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.715373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.451798 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.007 local terms energy: -144.537853 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -557.069726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.069726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386693 (E_RNA) where: Base-Base interactions energy: -415.609 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.020 local terms energy: -141.757981 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -43.727 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: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -559.998770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.998770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.310253 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.001 local terms energy: -150.065541 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -49.785 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: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -537.040703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.040703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.500385 (E_RNA) where: Base-Base interactions energy: -406.597 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.003 local terms energy: -130.900189 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -49.214 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: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -539.549792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.549792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.820739 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.002 local terms energy: -139.134663 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -49.853 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: 306 Temperature: 0.900000 Total energy: -617.698114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.698114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.831840 (E_RNA) where: Base-Base interactions energy: -447.750 where: short stacking energy: -172.965 Base-Backbone interact. energy: -0.001 local terms energy: -170.081702 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -50.088 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: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -605.055834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.055834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210966 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.001 local terms energy: -165.342560 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -610.051704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.051704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.265820 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -176.312 Base-Backbone interact. energy: -0.002 local terms energy: -166.720270 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -592.032481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.270256 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.001 local terms energy: -156.064536 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.515 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -591.710056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.849490 (E_RNA) where: Base-Base interactions energy: -431.563 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.001 local terms energy: -160.285020 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.152 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: 306 Temperature: 1.150000 Total energy: -577.026962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.230384 (E_RNA) where: Base-Base interactions energy: -422.124 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.002 local terms energy: -155.103507 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -552.256405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.256405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.455041 (E_RNA) where: Base-Base interactions energy: -407.162 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.066 local terms energy: -145.227421 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -44.779 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: 306 Temperature: 1.250000 Total energy: -566.631770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.631770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009628 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.480 local terms energy: -148.541057 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -50.148 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -554.084681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232950 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.001 local terms energy: -132.870389 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -546.689725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.689725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.975840 (E_RNA) where: Base-Base interactions energy: -404.738 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.024 local terms energy: -142.214209 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -47.446 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: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -611.427411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.427411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622749 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.000 local terms energy: -166.894301 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -601.442883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.442883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623811 (E_RNA) where: Base-Base interactions energy: -443.569 where: short stacking energy: -172.689 Base-Backbone interact. energy: -0.003 local terms energy: -158.052581 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -50.178 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: 307 Temperature: 1.000000 Total energy: -599.381318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073820 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.123 local terms energy: -164.409776 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -52.624 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -593.180316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.180316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.301050 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.003 local terms energy: -158.294181 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.019 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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -582.326441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767502 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.006 local terms energy: -151.069792 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -577.902065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061971 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.181 local terms energy: -154.340362 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -564.761947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.761947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060213 (E_RNA) where: Base-Base interactions energy: -424.245 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.002 local terms energy: -141.132088 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -564.084607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.084607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.456420 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.002 local terms energy: -137.375553 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -550.455866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.455866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.873287 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.123 local terms energy: -134.169891 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -556.151599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.151599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.581360 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.006 local terms energy: -144.268160 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -49.441 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -608.668711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806064 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.001 local terms energy: -165.466372 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -605.280071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.280071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.355378 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.001 local terms energy: -163.631106 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -583.915994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.915994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191419 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.046 local terms energy: -152.055353 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -588.475796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.897208 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.125 local terms energy: -154.180663 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -575.210668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.210668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.719798 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.003 local terms energy: -147.286052 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.509 (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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -587.954203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.954203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.095295 (E_RNA) where: Base-Base interactions energy: -422.680 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.082 local terms energy: -166.333323 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -574.823604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.823604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.131647 (E_RNA) where: Base-Base interactions energy: -422.733 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.044 local terms energy: -152.354654 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -565.200969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.200969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.586937 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.007 local terms energy: -153.399493 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.195 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -554.903059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.903059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.188934 (E_RNA) where: Base-Base interactions energy: -417.031 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.005 local terms energy: -138.152616 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -46.698 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -543.414350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.414350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.267731 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.010 local terms energy: -145.871574 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -607.371591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.371591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.450553 (E_RNA) where: Base-Base interactions energy: -444.636 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.001 local terms energy: -162.813705 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -49.761 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -603.499296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.709153 (E_RNA) where: Base-Base interactions energy: -445.050 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.001 local terms energy: -158.658857 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.604 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: 309 Temperature: 1.000000 Total energy: -603.245833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.245833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.516605 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.001 local terms energy: -161.941665 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -51.945 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: 309 Temperature: 1.050000 Total energy: -592.204583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.204583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271377 (E_RNA) where: Base-Base interactions energy: -447.645 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.004 local terms energy: -144.622435 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -46.424 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: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -588.124368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.124368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559984 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.042 local terms energy: -154.537276 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -573.120041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328068 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.001 local terms energy: -150.012172 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -573.713750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.713750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.034591 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -151.374857 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.917 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: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -567.369624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.369624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822955 (E_RNA) where: Base-Base interactions energy: -415.694 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.002 local terms energy: -152.127114 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -551.101071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.101071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.505645 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.035 local terms energy: -142.929953 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -45.456 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -546.224047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.224047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.357316 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.055 local terms energy: -130.299646 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -48.066 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: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -609.366688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.706643 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.014 local terms energy: -166.712831 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -610.670011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.670011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.785223 (E_RNA) where: Base-Base interactions energy: -446.131 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.001 local terms energy: -164.653270 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -48.501 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: 310 Temperature: 1.000000 Total energy: -599.029818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.029818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.090025 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.001 local terms energy: -159.368839 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -596.807620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.807620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017921 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.001 local terms energy: -159.513887 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -579.950186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.972132 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.001 local terms energy: -147.758095 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -46.741 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: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -587.272925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.272925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.356804 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.001 local terms energy: -159.102207 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -52.193 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: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -576.695035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.922053 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.282 local terms energy: -159.442569 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -570.345000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.345000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.747606 (E_RNA) where: Base-Base interactions energy: -413.974 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.001 local terms energy: -157.592515 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -551.528497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.528497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.926157 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.005 local terms energy: -135.444068 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -48.219 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -549.343885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.343885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006596 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.009 local terms energy: -141.797679 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.038 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: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -607.453518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.453518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.623610 (E_RNA) where: Base-Base interactions energy: -445.852 where: short stacking energy: -177.256 Base-Backbone interact. energy: -0.001 local terms energy: -163.050139 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -599.190774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.190774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338020 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.279 local terms energy: -167.333835 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.672 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: 311 Temperature: 1.000000 Total energy: -605.366159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.366159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.561770 (E_RNA) where: Base-Base interactions energy: -442.866 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.002 local terms energy: -162.693839 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -583.028082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.468159 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.001 local terms energy: -153.497990 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -47.198 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: 311 Temperature: 1.100000 Total energy: -584.814376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.814376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883673 (E_RNA) where: Base-Base interactions energy: -439.365 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.047 local terms energy: -148.230457 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -582.187294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.700407 (E_RNA) where: Base-Base interactions energy: -414.494 where: short stacking energy: -164.635 Base-Backbone interact. energy: 0.754 local terms energy: -168.960212 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -49.239 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: 311 Temperature: 1.200000 Total energy: -570.681772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.681772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970664 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.015 local terms energy: -151.558236 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.895 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: 311 Temperature: 1.250000 Total energy: -560.653641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.653641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771304 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.001 local terms energy: -145.300014 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -564.035000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.035000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.898858 (E_RNA) where: Base-Base interactions energy: -424.417 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.289 local terms energy: -140.192462 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -542.100978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.100978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.586397 (E_RNA) where: Base-Base interactions energy: -405.449 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.042 local terms energy: -137.094731 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -49.184 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -600.184305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.184305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.223950 (E_RNA) where: Base-Base interactions energy: -443.761 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.002 local terms energy: -157.144322 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -602.489046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.489046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.675113 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.001 local terms energy: -161.527356 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.617 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: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -595.066183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.066183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374715 (E_RNA) where: Base-Base interactions energy: -433.499 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.001 local terms energy: -161.874439 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -47.421 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: 312 Temperature: 1.050000 Total energy: -591.121423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.510100 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.001 local terms energy: -153.171886 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.491 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -584.697406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.697406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.985006 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.006 local terms energy: -163.209968 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.270 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: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -579.811145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.811145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.852382 (E_RNA) where: Base-Base interactions energy: -432.411 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.009 local terms energy: -148.437145 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -573.067999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.067999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.152314 (E_RNA) where: Base-Base interactions energy: -431.850 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.001 local terms energy: -141.485903 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -574.258419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.258419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421880 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.019 local terms energy: -141.185602 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -559.629376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.629376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554119 (E_RNA) where: Base-Base interactions energy: -411.091 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.290 local terms energy: -149.172827 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -559.232397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.232397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.583715 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.001 local terms energy: -147.234229 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -47.943 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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -607.994743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.144192 (E_RNA) where: Base-Base interactions energy: -445.813 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.001 local terms energy: -162.329860 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -601.688711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.688711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.152971 (E_RNA) where: Base-Base interactions energy: -439.946 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.000 local terms energy: -162.355367 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -591.241359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.241359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.422376 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.281 local terms energy: -155.994443 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -593.233964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412697 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -175.532 Base-Backbone interact. energy: -0.001 local terms energy: -146.568598 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -50.023 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -578.739902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899530 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.002 local terms energy: -153.188483 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -49.280 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: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -586.273127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.273127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.585887 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.122 local terms energy: -152.787454 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -582.428504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.428504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662176 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.003 local terms energy: -161.846297 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -566.462929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606308 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.148 local terms energy: -147.286600 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.751 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: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -556.893327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512125 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -162.122 Base-Backbone interact. energy: 0.223 local terms energy: -135.112268 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -560.013996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.013996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.413168 (E_RNA) where: Base-Base interactions energy: -421.882 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.000 local terms energy: -138.531119 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.843 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -612.873778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.873778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.153750 (E_RNA) where: Base-Base interactions energy: -453.572 where: short stacking energy: -176.223 Base-Backbone interact. energy: -0.000 local terms energy: -159.581679 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.136 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: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -603.529302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.529302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.661085 (E_RNA) where: Base-Base interactions energy: -437.676 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.044 local terms energy: -165.941430 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -52.912 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: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -588.228836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472419 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.075 local terms energy: -154.589888 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -595.006035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.006035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.116019 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.042 local terms energy: -160.598572 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -594.145118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.145118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.589902 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.002 local terms energy: -164.092647 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -568.792105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.952369 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -161.479 Base-Backbone interact. energy: 0.421 local terms energy: -148.625164 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -47.689 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: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -574.858368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002544 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.000 local terms energy: -156.329983 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.273 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -564.708195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.708195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.173597 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -159.595 Base-Backbone interact. energy: 0.056 local terms energy: -155.676305 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -561.042987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.042987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.231694 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.001 local terms energy: -150.191215 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -560.815751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.815751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.406118 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.001 local terms energy: -139.802266 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -616.961972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.961972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.339776 (E_RNA) where: Base-Base interactions energy: -447.517 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.043 local terms energy: -169.779229 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -611.171076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.171076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.337697 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.001 local terms energy: -168.902841 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.872 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -596.710044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.710044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.787432 (E_RNA) where: Base-Base interactions energy: -442.984 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.001 local terms energy: -153.802548 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -585.158415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.158415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.619919 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.003 local terms energy: -155.912934 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -581.435965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.435965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488519 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.001 local terms energy: -145.321854 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -576.161430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.161430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761259 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.002 local terms energy: -154.708145 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -562.988694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.988694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.532780 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.002 local terms energy: -147.737457 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -558.925017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.925017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.212809 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.008 local terms energy: -135.264913 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -46.031 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -557.264401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757030 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.000 local terms energy: -151.130834 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -48.446 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: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -562.849885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176026 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.042 local terms energy: -141.917849 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.487 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: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -610.669365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.669365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.106385 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.000 local terms energy: -172.543258 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.022 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -602.265321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.743405 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.008 local terms energy: -163.534353 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -588.919758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.919758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.304188 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.001 local terms energy: -163.042106 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -588.839786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.950838 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.282 local terms energy: -155.936537 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -585.135613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.406742 (E_RNA) where: Base-Base interactions energy: -430.567 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -154.837906 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.940 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -573.794478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.794478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.310226 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.124 local terms energy: -150.009335 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -555.085011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.085011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.213587 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.006 local terms energy: -132.943561 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -571.622116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.622116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972222 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.001 local terms energy: -144.211187 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -47.966 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: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -560.925980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.925980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737525 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.011 local terms energy: -145.749546 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -557.815587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.815587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447721 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.156 local terms energy: -152.149285 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -48.463 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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -606.701222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.701222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.874043 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.000 local terms energy: -166.823919 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.048 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -611.474344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.474344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.724402 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.083 local terms energy: -166.241221 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -582.180349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457230 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.001 local terms energy: -144.487213 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -591.839869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.074030 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.002 local terms energy: -157.225629 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -47.723 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: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -586.895731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.131684 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.014 local terms energy: -154.351333 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -49.770 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -568.556066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.556066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035109 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.002 local terms energy: -157.021873 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -551.230685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.230685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.567456 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.014 local terms energy: -141.024306 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -540.451882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.451882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.246020 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.376 local terms energy: -123.070382 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -554.312408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.312408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.494848 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.291 local terms energy: -142.743666 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -50.678 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: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -561.572566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.168419 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.002 local terms energy: -143.794518 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -47.157 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -611.965253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.965253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.247243 (E_RNA) where: Base-Base interactions energy: -446.733 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.001 local terms energy: -165.513302 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -599.198975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.198975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533029 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.001 local terms energy: -153.983237 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.701 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -593.016292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.157621 (E_RNA) where: Base-Base interactions energy: -439.777 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.001 local terms energy: -153.379943 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -583.262453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.262453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.315212 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.002 local terms energy: -146.240257 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -52.250 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: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -586.203295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.203295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.378859 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.007 local terms energy: -155.738928 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -49.752 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -581.708295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.708295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273354 (E_RNA) where: Base-Base interactions energy: -428.430 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.001 local terms energy: -153.842355 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -557.446990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.446990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.990634 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.005 local terms energy: -139.147199 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -562.002543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.165227 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.050 local terms energy: -140.604800 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -46.261 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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -564.966311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.966311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.616554 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.003 local terms energy: -150.383617 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -538.730093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.730093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.190527 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.003 local terms energy: -136.870671 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -49.645 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: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -607.936571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.936571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.184972 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -176.102 Base-Backbone interact. energy: -0.238 local terms energy: -166.751745 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -604.799536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.799536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.988299 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.000 local terms energy: -165.843838 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -594.925278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.925278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.031280 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.058 local terms energy: -160.909228 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.086 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -580.202653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.202653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447177 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.004 local terms energy: -158.160913 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -49.456 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: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -585.637749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.637749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.034326 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.041 local terms energy: -150.384771 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -47.635 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -571.206901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.206901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.488214 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.012 local terms energy: -141.941451 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -577.142370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.587919 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.044 local terms energy: -151.259336 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -557.030536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372720 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.002 local terms energy: -138.960675 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -547.017946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.017946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.346279 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.003 local terms energy: -137.307627 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -46.945 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -534.663794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.663794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.163616 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.227 local terms energy: -130.052637 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -46.139 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -602.671516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852465 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -174.260 Base-Backbone interact. energy: -0.020 local terms energy: -162.309128 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -600.353572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.353572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496336 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.004 local terms energy: -164.334385 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -48.923 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -593.355440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.355440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546625 (E_RNA) where: Base-Base interactions energy: -438.608 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.001 local terms energy: -154.938139 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -51.595 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -590.155322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.770358 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.002 local terms energy: -161.866639 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -581.739208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.739208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.022493 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.315 local terms energy: -153.973586 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -573.425249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.425249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686062 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.001 local terms energy: -146.827103 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -48.654 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: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -568.613870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.613870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.077439 (E_RNA) where: Base-Base interactions energy: -416.166 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.475 local terms energy: -152.729914 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -578.979749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.979749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.227614 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.003 local terms energy: -158.765435 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -542.302330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.302330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.993024 (E_RNA) where: Base-Base interactions energy: -395.968 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.013 local terms energy: -147.012203 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -541.200859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.200859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469768 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.000 local terms energy: -132.715589 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -47.756 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: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -617.309001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.309001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.500781 (E_RNA) where: Base-Base interactions energy: -453.498 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.001 local terms energy: -164.002103 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -593.560339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732394 (E_RNA) where: Base-Base interactions energy: -446.216 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.001 local terms energy: -147.515326 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.503 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -594.691256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.691256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.828974 (E_RNA) where: Base-Base interactions energy: -438.810 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.002 local terms energy: -156.016973 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -586.236878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421521 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -173.647 Base-Backbone interact. energy: -0.001 local terms energy: -148.302031 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -580.242544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.531309 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.001 local terms energy: -157.525302 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -50.585 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: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -570.662500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.913078 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.004 local terms energy: -143.493314 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -569.392007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.392007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.630848 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.029 local terms energy: -149.287925 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.100 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: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -560.294283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.294283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.561259 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.088 local terms energy: -137.590407 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -560.374167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.619378 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -156.739 Base-Backbone interact. energy: -0.577 local terms energy: -153.532925 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.341 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: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -543.492821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.492821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.971452 (E_RNA) where: Base-Base interactions energy: -403.111 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.003 local terms energy: -140.857081 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -49.085 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -601.024460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.024460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.175534 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.575 local terms energy: -157.554722 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.513 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: 322 Temperature: 0.950000 Total energy: -599.378217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.378217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498672 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.002 local terms energy: -158.668725 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -596.769273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062172 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.042 local terms energy: -161.212610 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -589.633314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.633314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707614 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.122 local terms energy: -154.017523 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.942 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: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -586.151616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301616 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.000 local terms energy: -161.860489 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -48.922 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -580.038436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.038436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686524 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.001 local terms energy: -154.226137 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -570.282495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.282495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.625731 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.011 local terms energy: -145.741444 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -578.182921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.367436 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.002 local terms energy: -144.947008 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -52.103 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: 322 Temperature: 1.300000 Total energy: -554.677464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.677464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.913166 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.021 local terms energy: -145.651007 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -48.966 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: 322 Temperature: 1.350000 Total energy: -550.107086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.107086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.779341 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.001 local terms energy: -133.485291 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.084 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -604.835743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.835743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971616 (E_RNA) where: Base-Base interactions energy: -445.566 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.000 local terms energy: -159.404798 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -608.310757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.310757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.551531 (E_RNA) where: Base-Base interactions energy: -439.509 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.168 local terms energy: -169.222484 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -590.764510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.764510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951768 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.000 local terms energy: -150.838070 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -591.876081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.876081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.849412 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.001 local terms energy: -162.978787 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -579.450552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.688250 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.003 local terms energy: -148.831628 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -47.664 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -576.020843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.020843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.800875 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.001 local terms energy: -155.972198 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -562.939332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.616278 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.001 local terms energy: -148.622061 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -565.150684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.150684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.455036 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.008 local terms energy: -151.262651 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.760 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: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -562.379009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.379009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293246 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.239 local terms energy: -148.906471 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -544.327574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.327574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.570427 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.003 local terms energy: -123.773869 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -50.082 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -614.237397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.237397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.351994 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.001 local terms energy: -168.755686 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.296 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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -602.310295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.310295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.358898 (E_RNA) where: Base-Base interactions energy: -445.088 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.000 local terms energy: -157.270252 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.736 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -594.423759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.641204 (E_RNA) where: Base-Base interactions energy: -446.802 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.007 local terms energy: -147.832749 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -592.766898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237898 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.027 local terms energy: -158.666839 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -588.317544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.317544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574638 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.041 local terms energy: -149.361043 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.477 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -572.772166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.772166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043753 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.021 local terms energy: -158.994945 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -574.370880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.370880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752548 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.240 local terms energy: -150.864557 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -49.630 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: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -557.100471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.100471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.365160 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.010 local terms energy: -147.037849 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -46.922 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: 324 Temperature: 1.300000 Total energy: -544.161965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.161965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804208 (E_RNA) where: Base-Base interactions energy: -397.035 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.001 local terms energy: -147.768474 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -47.166 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: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -555.710780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.710780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.967666 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.011 local terms energy: -153.912574 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.079 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: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -620.301185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.301185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.409115 (E_RNA) where: Base-Base interactions energy: -452.517 where: short stacking energy: -176.333 Base-Backbone interact. energy: -0.005 local terms energy: -168.281950 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -608.271706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.374661 (E_RNA) where: Base-Base interactions energy: -442.521 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.001 local terms energy: -165.852855 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -601.787937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.787937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.878403 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.002 local terms energy: -167.498099 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -53.457 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: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -591.010102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.204525 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.157 local terms energy: -163.273789 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -584.873260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.873260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.176216 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.001 local terms energy: -151.871146 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.173 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: 325 Temperature: 1.150000 Total energy: -591.282663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.282663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.526474 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.002 local terms energy: -156.296545 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -558.107255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.107255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.163159 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.252 local terms energy: -143.176571 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -47.092 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -554.356385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.356385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.829382 (E_RNA) where: Base-Base interactions energy: -413.154 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.244 local terms energy: -142.267656 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -536.531310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.531310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.944610 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.054 local terms energy: -121.951059 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -44.552 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: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -553.550002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075091 (E_RNA) where: Base-Base interactions energy: -406.800 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.008 local terms energy: -147.267383 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.080 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: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -609.848120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.848120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.182993 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -175.252 Base-Backbone interact. energy: -0.012 local terms energy: -172.311292 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -599.667316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.667316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.888885 (E_RNA) where: Base-Base interactions energy: -436.916 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.000 local terms energy: -162.973181 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -589.426559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.650309 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.001 local terms energy: -158.755003 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -594.893331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.166933 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.010 local terms energy: -159.500391 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.603 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: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -588.838551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.063268 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.413 local terms energy: -158.713586 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -585.987136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.221745 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.000 local terms energy: -160.335894 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -47.532 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -570.121882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688984 (E_RNA) where: Base-Base interactions energy: -417.939 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.003 local terms energy: -153.564837 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -557.805285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.805285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.304251 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.021 local terms energy: -137.058202 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -48.163 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: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -551.009175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.009175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574995 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.001 local terms energy: -136.653012 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.662 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: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -551.825994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.825994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.573213 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.011 local terms energy: -136.671718 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -46.868 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: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -617.525892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.525892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.595061 (E_RNA) where: Base-Base interactions energy: -445.122 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.003 local terms energy: -173.055977 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -605.174140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.174140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.349516 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -173.580 Base-Backbone interact. energy: -0.576 local terms energy: -166.072395 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -51.187 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: 327 Temperature: 1.000000 Total energy: -600.515951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.515951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.564363 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.001 local terms energy: -162.088490 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -597.070955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.070955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.175969 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.004 local terms energy: -162.600519 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.379 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: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -591.987364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.987364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116131 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.238 local terms energy: -157.967831 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -46.901 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: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -577.249199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.249199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.759709 (E_RNA) where: Base-Base interactions energy: -431.256 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.621 local terms energy: -147.479733 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -577.882131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329410 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.002 local terms energy: -153.892063 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -556.519595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.519595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.908300 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.052 local terms energy: -138.629696 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -562.434719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.434719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723508 (E_RNA) where: Base-Base interactions energy: -414.843 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.008 local terms energy: -147.871937 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.636 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -548.418269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.180953 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.324 local terms energy: -134.792760 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -610.349958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.349958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.461474 (E_RNA) where: Base-Base interactions energy: -442.505 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.591 local terms energy: -167.365753 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -51.412 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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -607.018973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.188145 (E_RNA) where: Base-Base interactions energy: -444.820 where: short stacking energy: -176.244 Base-Backbone interact. energy: -0.156 local terms energy: -162.597795 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -596.719530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.719530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.916777 (E_RNA) where: Base-Base interactions energy: -431.509 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.000 local terms energy: -165.407800 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -49.693 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: 328 Temperature: 1.050000 Total energy: -589.492540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.936555 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.005 local terms energy: -156.170167 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.008 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: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -582.525415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.525415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714921 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.180 local terms energy: -156.676584 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -580.738472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.161123 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.282 local terms energy: -142.755722 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -576.302067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.687872 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.004 local terms energy: -149.082092 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -567.785656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.159697 (E_RNA) where: Base-Base interactions energy: -425.453 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.002 local terms energy: -142.704910 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -45.638 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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -563.158120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.311991 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -155.595 Base-Backbone interact. energy: 0.356 local terms energy: -146.658061 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -49.429 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: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -558.812518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.932187 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.000 local terms energy: -138.194073 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -600.988258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.988258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.115192 (E_RNA) where: Base-Base interactions energy: -445.542 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.003 local terms energy: -155.569576 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -602.617848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846054 (E_RNA) where: Base-Base interactions energy: -439.931 where: short stacking energy: -170.323 Base-Backbone interact. energy: 1.387 local terms energy: -166.076603 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -592.833558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.833558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.111248 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.001 local terms energy: -154.379222 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.812 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: 329 Temperature: 1.050000 Total energy: -586.848376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.094088 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.001 local terms energy: -162.918178 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -580.831286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.831286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.372117 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.002 local terms energy: -152.303385 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -580.121505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.121505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342227 (E_RNA) where: Base-Base interactions energy: -430.682 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.002 local terms energy: -152.221881 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -576.954191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.954191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219896 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.458 local terms energy: -163.660431 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -48.110 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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -563.187570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719529 (E_RNA) where: Base-Base interactions energy: -420.926 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.010 local terms energy: -143.068373 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -565.583740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122186 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.007 local terms energy: -155.322328 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -553.058759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.058759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.309895 (E_RNA) where: Base-Base interactions energy: -409.776 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.416 local terms energy: -143.118596 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -48.000 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: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -607.503247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.503247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.605884 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.156 local terms energy: -164.983081 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -602.108749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.108749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381577 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.165 local terms energy: -169.428228 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -52.263 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: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -596.540175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804074 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.003 local terms energy: -154.428888 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -591.550957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.550957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.782113 (E_RNA) where: Base-Base interactions energy: -431.505 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.004 local terms energy: -160.272993 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -581.678140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.678140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986478 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.001 local terms energy: -155.020061 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -575.487300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.487300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873413 (E_RNA) where: Base-Base interactions energy: -432.041 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.013 local terms energy: -143.819443 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -49.558 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: 330 Temperature: 1.200000 Total energy: -570.623522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.623522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067003 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.007 local terms energy: -143.614556 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.114 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: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -571.939663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.939663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434802 (E_RNA) where: Base-Base interactions energy: -427.059 where: short stacking energy: -165.618 Base-Backbone interact. energy: 0.952 local terms energy: -146.378924 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -558.708789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.249181 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.588 local terms energy: -145.789369 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -552.133676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633424 (E_RNA) where: Base-Base interactions energy: -407.731 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.002 local terms energy: -147.481666 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -608.130176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.130176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.519783 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.238 local terms energy: -169.576500 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -603.274989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.401257 (E_RNA) where: Base-Base interactions energy: -440.279 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.002 local terms energy: -163.183096 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -599.696312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.696312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.760233 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.018 local terms energy: -159.624328 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -597.572344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.572344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.620374 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.001 local terms energy: -168.237200 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -51.214 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: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -582.425795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557228 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.000 local terms energy: -151.701017 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -48.699 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: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -567.676572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.676572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.864676 (E_RNA) where: Base-Base interactions energy: -419.464 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.001 local terms energy: -148.399081 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -561.591855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.591855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747197 (E_RNA) where: Base-Base interactions energy: -418.308 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.001 local terms energy: -144.885047 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -567.033595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.033595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422066 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -159.635 Base-Backbone interact. energy: 0.143 local terms energy: -157.267652 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -49.497 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: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -540.291311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.291311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.631461 (E_RNA) where: Base-Base interactions energy: -402.915 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.011 local terms energy: -137.705936 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -45.810 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: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -548.106504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.106504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.462313 (E_RNA) where: Base-Base interactions energy: -395.767 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.015 local terms energy: -152.679719 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -48.179 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: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -607.331771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.331771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.753284 (E_RNA) where: Base-Base interactions energy: -450.796 where: short stacking energy: -176.660 Base-Backbone interact. energy: -0.244 local terms energy: -157.593715 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -602.540330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.540330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.769770 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.043 local terms energy: -161.662604 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.503 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -598.671553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.671553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843048 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.042 local terms energy: -159.870430 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -52.003 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.118178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.118178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.187747 (E_RNA) where: Base-Base interactions energy: -434.387 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.001 local terms energy: -157.799849 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -50.382 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -580.740660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.740660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890815 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.003 local terms energy: -150.198981 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -47.586 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: 332 Temperature: 1.150000 Total energy: -588.160595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.160595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.349609 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.003 local terms energy: -153.570100 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -571.622966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.622966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000440 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.028 local terms energy: -150.609129 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -47.766 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: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -564.221478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.221478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.309653 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.004 local terms energy: -146.410749 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -573.590645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.100589 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.001 local terms energy: -150.123122 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -49.105 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -554.159922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.159922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222004 (E_RNA) where: Base-Base interactions energy: -424.114 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.042 local terms energy: -130.066470 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -49.908 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -629.000463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.000463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.144928 (E_RNA) where: Base-Base interactions energy: -459.209 where: short stacking energy: -180.552 Base-Backbone interact. energy: -0.041 local terms energy: -170.401969 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -601.190397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.492925 (E_RNA) where: Base-Base interactions energy: -445.431 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.083 local terms energy: -155.978880 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -602.911777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.911777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.966841 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.000 local terms energy: -156.527937 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -591.678278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.113611 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.001 local terms energy: -161.188056 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -590.693967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.693967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276824 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.001 local terms energy: -152.986191 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.524 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: 333 Temperature: 1.150000 Total energy: -574.133206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.133206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.366369 (E_RNA) where: Base-Base interactions energy: -428.426 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.001 local terms energy: -145.939697 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.027 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -574.388126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.388126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.798810 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.047 local terms energy: -158.638376 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -574.803411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887865 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.001 local terms energy: -150.647610 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -50.281 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -550.515142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.515142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.838593 (E_RNA) where: Base-Base interactions energy: -414.868 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.018 local terms energy: -136.893705 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -548.308157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.308157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384226 (E_RNA) where: Base-Base interactions energy: -407.025 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.308 local terms energy: -141.051459 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.529 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -604.621462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.621462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.754015 (E_RNA) where: Base-Base interactions energy: -438.778 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.001 local terms energy: -165.975543 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -606.699490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805961 (E_RNA) where: Base-Base interactions energy: -441.486 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.002 local terms energy: -165.317853 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -604.081784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.081784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.364759 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.048 local terms energy: -169.339748 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -586.125605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.125605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.234201 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.001 local terms energy: -155.892875 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -585.884139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.884139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018359 (E_RNA) where: Base-Base interactions energy: -420.810 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.194 local terms energy: -165.013964 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.872 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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -586.382288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.382288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782139 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.001 local terms energy: -148.884934 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.239 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: 334 Temperature: 1.200000 Total energy: -565.451544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.451544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.965803 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.215 local terms energy: -141.898357 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.041 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: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -558.807717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.807717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065540 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.203 local terms energy: -134.063628 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -550.907092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.907092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.187964 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.001 local terms energy: -134.190403 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -49.236 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: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -554.529854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.529854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.262347 (E_RNA) where: Base-Base interactions energy: -412.867 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.354 local terms energy: -142.041075 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -612.612297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.612297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.876756 (E_RNA) where: Base-Base interactions energy: -443.618 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.240 local terms energy: -170.386977 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -609.704571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.704571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.733034 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.041 local terms energy: -163.379336 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.277 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: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -591.675830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.675830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.840963 (E_RNA) where: Base-Base interactions energy: -435.755 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.004 local terms energy: -156.082102 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -590.953495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.174463 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.001 local terms energy: -152.518933 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -576.390536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.754799 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.013 local terms energy: -153.555150 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -51.515 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: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -573.824442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.824442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.044270 (E_RNA) where: Base-Base interactions energy: -421.148 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.577 local terms energy: -153.319288 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.037 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: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -578.800463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.800463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.972965 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.002 local terms energy: -149.415846 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -562.790976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.790976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278052 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.001 local terms energy: -149.713320 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.234 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: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -549.598886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.598886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.673323 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.580 local terms energy: -138.014634 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -45.725 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: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -549.596769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.989240 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.001 local terms energy: -151.876545 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -607.768481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.768481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053094 (E_RNA) where: Base-Base interactions energy: -453.618 where: short stacking energy: -179.642 Base-Backbone interact. energy: -0.246 local terms energy: -154.188705 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -604.364838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.834802 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.000 local terms energy: -166.076966 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.558 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -591.998144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.998144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.118394 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.005 local terms energy: -160.578762 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -50.307 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: 336 Temperature: 1.050000 Total energy: -594.866366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.118579 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.043 local terms energy: -159.293937 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -51.630 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: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -592.288781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.288781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632094 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -167.977 Base-Backbone interact. energy: -0.044 local terms energy: -156.677567 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -594.338763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.338763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.471134 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.004 local terms energy: -154.429483 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -49.550 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -579.582814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.582814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957321 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.000 local terms energy: -162.157827 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -569.579041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.613260 (E_RNA) where: Base-Base interactions energy: -417.943 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.000 local terms energy: -151.669546 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -47.723 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: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -544.997130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.997130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285381 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.002 local terms energy: -129.936984 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -48.765 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -559.630397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.630397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.950341 (E_RNA) where: Base-Base interactions energy: -418.734 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.007 local terms energy: -142.151347 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -611.957113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.957113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.214988 (E_RNA) where: Base-Base interactions energy: -448.557 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.240 local terms energy: -163.417895 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -607.492838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.492838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.607622 (E_RNA) where: Base-Base interactions energy: -442.586 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.001 local terms energy: -165.021127 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -48.702 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: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -597.569911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.569911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.767802 (E_RNA) where: Base-Base interactions energy: -434.257 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.000 local terms energy: -163.510102 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -586.482827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.799030 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.001 local terms energy: -149.038796 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -48.628 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: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -587.670680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023558 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.001 local terms energy: -152.778223 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -582.751532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.964274 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.001 local terms energy: -151.111745 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -52.463 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: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -578.541954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.541954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.786834 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.001 local terms energy: -144.796548 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -50.510 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: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -567.372541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.372541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504131 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.002 local terms energy: -143.791351 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -44.979 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -539.761648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.761648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.186619 (E_RNA) where: Base-Base interactions energy: -393.474 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.003 local terms energy: -146.709685 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -46.571 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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -539.709675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.709675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.024420 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.043 local terms energy: -139.092508 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -48.088 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: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -597.347525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.347525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416820 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.002 local terms energy: -153.103071 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -594.408459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.465074 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.001 local terms energy: -163.524841 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -595.913672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033867 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -173.319 Base-Backbone interact. energy: -0.009 local terms energy: -159.228278 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.730 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: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -580.752687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.752687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577109 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.004 local terms energy: -157.774462 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -575.818356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.188122 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.001 local terms energy: -149.908942 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -588.411615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816106 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.000 local terms energy: -165.936920 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -571.882512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.037850 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.005 local terms energy: -150.235422 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.837 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: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -558.105892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.105892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316356 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.213 local terms energy: -137.165601 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -47.620 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -545.145304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.145304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.474354 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.290 local terms energy: -142.612358 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -47.723 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: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -551.126374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.126374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.425748 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.255 local terms energy: -140.839148 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -46.661 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: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -610.946793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.946793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.998945 (E_RNA) where: Base-Base interactions energy: -449.232 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.001 local terms energy: -162.135022 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -605.394344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.394344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.531210 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.001 local terms energy: -164.453028 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.744 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: 339 Temperature: 1.000000 Total energy: -597.999957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.999957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.247503 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.001 local terms energy: -167.792327 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -592.305863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.305863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.507027 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.007 local terms energy: -160.323012 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.382 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -577.886692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.040395 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.126 local terms energy: -154.154990 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.953 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -574.813608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.058921 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.009 local terms energy: -144.314882 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -574.288724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.288724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.898301 (E_RNA) where: Base-Base interactions energy: -429.955 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.022 local terms energy: -144.921338 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -49.899 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: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -570.402279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.402279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804175 (E_RNA) where: Base-Base interactions energy: -428.538 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.000 local terms energy: -142.265703 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -49.101 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -559.124351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.124351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.927674 (E_RNA) where: Base-Base interactions energy: -414.308 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.001 local terms energy: -145.618747 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -559.152585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.152585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.481990 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.001 local terms energy: -143.523588 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -610.329199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.329199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.517758 (E_RNA) where: Base-Base interactions energy: -449.142 where: short stacking energy: -176.186 Base-Backbone interact. energy: -0.001 local terms energy: -161.375032 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.231 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: 340 Temperature: 0.950000 Total energy: -594.471319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.471319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671886 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.001 local terms energy: -158.295460 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.704 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: 340 Temperature: 1.000000 Total energy: -588.247795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.899250 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.090 local terms energy: -155.222596 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -591.717904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.717904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857117 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.001 local terms energy: -164.922008 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -586.818704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200482 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.015 local terms energy: -157.686929 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.959 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -575.856853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.856853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.049778 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.003 local terms energy: -151.890719 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.379 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: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -564.867053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.867053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791416 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.000 local terms energy: -150.480324 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -47.135 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: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -567.855657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.855657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.181581 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.157 local terms energy: -147.321466 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -50.621 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -545.899334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290499 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.005 local terms energy: -121.078325 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -46.325 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -534.827581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.827581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.596742 (E_RNA) where: Base-Base interactions energy: -391.189 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.001 local terms energy: -144.407310 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -618.911515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.911515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.081013 (E_RNA) where: Base-Base interactions energy: -443.664 where: short stacking energy: -174.654 Base-Backbone interact. energy: -0.001 local terms energy: -175.416204 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -52.471 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: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -598.903156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.903156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.182917 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.001 local terms energy: -165.033673 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -589.684636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.684636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.795646 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.488 local terms energy: -155.085964 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.890 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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -591.390434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.390434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.734653 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.002 local terms energy: -155.538048 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -591.087466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.087466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555655 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.698 local terms energy: -157.790543 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -574.053465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.053465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.262123 (E_RNA) where: Base-Base interactions energy: -412.341 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.000 local terms energy: -161.921026 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -560.704047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.704047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034581 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.189 local terms energy: -143.407848 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.961 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: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -561.976362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.976362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.474680 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -163.039 Base-Backbone interact. energy: 1.068 local terms energy: -146.291788 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -51.846 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: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -546.602693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.602693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.984943 (E_RNA) where: Base-Base interactions energy: -405.345 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.012 local terms energy: -142.078670 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -545.933409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.933409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.264422 (E_RNA) where: Base-Base interactions energy: -414.724 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.005 local terms energy: -131.534822 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -7.349 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -45.028 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: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -608.263631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.263631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.566151 (E_RNA) where: Base-Base interactions energy: -437.918 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.004 local terms energy: -170.644386 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -51.867 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -603.994326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207779 (E_RNA) where: Base-Base interactions energy: -447.577 where: short stacking energy: -175.942 Base-Backbone interact. energy: -0.240 local terms energy: -156.390175 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.627 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -599.977768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.977768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.318089 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.002 local terms energy: -162.329867 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -50.139 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -593.708962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.853876 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.001 local terms energy: -149.251330 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -585.918801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.918801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.022148 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.122 local terms energy: -161.274492 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.357 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -568.712186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067409 (E_RNA) where: Base-Base interactions energy: -416.293 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.001 local terms energy: -152.773130 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -566.433980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.433980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.674181 (E_RNA) where: Base-Base interactions energy: -421.469 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.005 local terms energy: -145.200042 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -573.640895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.640895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.841525 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.587 local terms energy: -154.148690 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -48.984 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -548.149264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.149264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578840 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.063 local terms energy: -147.482615 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -47.672 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: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -541.919600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.919600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.146697 (E_RNA) where: Base-Base interactions energy: -404.942 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.240 local terms energy: -136.965298 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -48.822 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: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -610.202899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.202899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.380531 (E_RNA) where: Base-Base interactions energy: -442.151 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.001 local terms energy: -168.228949 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -52.697 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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -602.057336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.057336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.247225 (E_RNA) where: Base-Base interactions energy: -444.183 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.007 local terms energy: -158.057598 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.495 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -602.543515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804223 (E_RNA) where: Base-Base interactions energy: -437.781 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.001 local terms energy: -165.022140 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -597.862635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.862635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052986 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.156 local terms energy: -156.627402 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.749 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -586.385932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.841348 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.003 local terms energy: -157.451059 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -50.070 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -575.384737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.384737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237719 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.002 local terms energy: -152.351153 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -567.447209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.447209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.927935 (E_RNA) where: Base-Base interactions energy: -423.479 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.157 local terms energy: -144.292191 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -550.462158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.462158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610672 (E_RNA) where: Base-Base interactions energy: -406.189 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.006 local terms energy: -144.416301 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -47.435 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: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -572.258752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.428330 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.002 local terms energy: -152.309555 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -48.993 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: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -532.301260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.301260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.737229 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.020 local terms energy: -120.330262 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -45.773 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: 344 Temperature: 0.900000 Total energy: -602.661264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.661264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.849614 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.213 local terms energy: -164.855901 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.976 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -606.553072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.553072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739260 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.575 local terms energy: -166.977797 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.783 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -591.072339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188517 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.002 local terms energy: -162.582415 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -50.170 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: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -598.150151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.280221 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.044 local terms energy: -164.753036 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -576.079283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.079283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916211 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.213 local terms energy: -148.364940 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -568.644614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.644614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160051 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.000 local terms energy: -153.474350 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.028 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -566.915589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.915589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.161468 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.216 local terms energy: -150.203475 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.711 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: 344 Temperature: 1.250000 Total energy: -556.488008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.488008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.833911 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.001 local terms energy: -144.034080 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -47.963 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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -546.865571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.865571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289902 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.001 local terms energy: -141.518012 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -47.602 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -544.228449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.228449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454392 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.010 local terms energy: -132.291649 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -47.860 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: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -613.129600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.129600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.501763 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.000 local terms energy: -171.119789 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -599.570754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.570754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861462 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.001 local terms energy: -160.212622 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -592.034019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.034019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.315744 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.005 local terms energy: -160.042053 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -583.064714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328213 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.001 local terms energy: -154.066177 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -584.307827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.449037 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.008 local terms energy: -153.141823 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.954 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: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -580.127045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.127045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.735030 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.000 local terms energy: -155.738621 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.789 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -556.663741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.786421 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.003 local terms energy: -137.886084 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -45.754 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -567.840406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.840406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966874 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.003 local terms energy: -156.072515 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -562.241155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.241155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.860309 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.017 local terms energy: -140.405736 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -539.897528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.897528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.423868 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.021 local terms energy: -135.663425 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -45.746 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: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -602.371958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.371958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.723884 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.042 local terms energy: -163.119549 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -602.822470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.822470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.199817 (E_RNA) where: Base-Base interactions energy: -442.067 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.009 local terms energy: -161.311646 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -585.873985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.121298 (E_RNA) where: Base-Base interactions energy: -435.606 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.001 local terms energy: -150.513856 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -47.982 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -588.658706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.900771 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -167.958 Base-Backbone interact. energy: 0.162 local terms energy: -150.662931 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -46.174 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -584.895439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.895439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.311551 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.003 local terms energy: -146.914315 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -48.328 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: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -582.159897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662594 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.002 local terms energy: -157.532526 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -570.105260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.105260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.862878 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.329 local terms energy: -160.077194 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -51.585 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: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -545.988423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.988423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322025 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.002 local terms energy: -132.117675 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -559.265319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.616095 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.010 local terms energy: -137.213005 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.973 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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -542.725834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.725834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.328971 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.002 local terms energy: -138.797049 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -47.271 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: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -619.493499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.493499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.967383 (E_RNA) where: Base-Base interactions energy: -450.774 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.000 local terms energy: -169.192475 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -587.426067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.426067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748327 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.011 local terms energy: -154.733805 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -597.779385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163223 (E_RNA) where: Base-Base interactions energy: -444.396 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.002 local terms energy: -153.765429 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -590.400842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.478157 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.001 local terms energy: -164.129217 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.721 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -584.177488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.177488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.269075 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.022 local terms energy: -151.258125 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.293 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -580.744260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.126719 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.122 local terms energy: -145.314999 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -568.241361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.241361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.703674 (E_RNA) where: Base-Base interactions energy: -424.350 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.042 local terms energy: -145.303570 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -537.013090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.013090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.622067 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.241 local terms energy: -135.992720 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -558.656172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.656172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175374 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.003 local terms energy: -145.360965 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -529.129510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.129510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.352454 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -143.951 Base-Backbone interact. energy: -0.138 local terms energy: -133.971501 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -612.918047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.918047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.245554 (E_RNA) where: Base-Base interactions energy: -450.272 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.001 local terms energy: -162.972013 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -52.823 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -588.565638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.565638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.836896 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.000 local terms energy: -160.333442 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -599.826174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.826174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.914301 (E_RNA) where: Base-Base interactions energy: -443.188 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.001 local terms energy: -156.724779 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.629 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: 348 Temperature: 1.050000 Total energy: -591.563057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.563057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651518 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.001 local terms energy: -159.077477 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.080 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -591.695488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047044 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.043 local terms energy: -163.534827 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -573.844999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689866 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.001 local terms energy: -146.702378 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -566.889325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.889325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.359130 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.004 local terms energy: -149.722959 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -47.471 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: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -559.967544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.967544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.412566 (E_RNA) where: Base-Base interactions energy: -400.327 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.066 local terms energy: -160.020024 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -540.026981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.026981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.199115 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.013 local terms energy: -126.093240 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -48.426 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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -554.608968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.989848 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.001 local terms energy: -139.567152 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.152 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: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -613.190739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.190739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.528697 (E_RNA) where: Base-Base interactions energy: -447.212 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.000 local terms energy: -166.316371 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -611.758725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.758725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.820209 (E_RNA) where: Base-Base interactions energy: -448.847 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.971649 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.828 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -603.383207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.383207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.453690 (E_RNA) where: Base-Base interactions energy: -445.591 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.003 local terms energy: -159.261021 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -594.785625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.785625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.007146 (E_RNA) where: Base-Base interactions energy: -436.910 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.280 local terms energy: -157.817800 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.192 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: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -585.772072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.011022 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.003 local terms energy: -151.626635 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -51.201 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -580.160772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446337 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.130 local terms energy: -153.644260 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -561.898641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.168008 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.003 local terms energy: -150.033723 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.253 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -561.599592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.599592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068893 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.066 local terms energy: -151.166285 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -49.717 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -535.079314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.079314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.455632 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -151.833 Base-Backbone interact. energy: 0.369 local terms energy: -133.306095 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -43.575 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -547.967628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.822893 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.003 local terms energy: -138.451564 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -611.508743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.508743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.601079 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.043 local terms energy: -168.810640 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.119 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: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -603.044949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.044949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.169566 (E_RNA) where: Base-Base interactions energy: -442.496 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.001 local terms energy: -160.673502 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -51.337 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: 350 Temperature: 1.000000 Total energy: -598.470226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.470226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975306 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.014 local terms energy: -155.482177 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -599.244680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.372841 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.001 local terms energy: -159.333225 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -580.841377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.841377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.140514 (E_RNA) where: Base-Base interactions energy: -426.709 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.001 local terms energy: -154.430527 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -581.677703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.677703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.309950 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.486 local terms energy: -160.786585 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -574.871309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.871309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002252 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.001 local terms energy: -138.648899 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.684 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -555.496402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.496402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.844605 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.003 local terms energy: -145.869015 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -550.858291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.858291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.163368 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.001 local terms energy: -132.630236 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -47.601 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -551.104920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.104920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.542230 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.078 local terms energy: -147.303786 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -46.624 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: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -612.050270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.050270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.111910 (E_RNA) where: Base-Base interactions energy: -446.885 where: short stacking energy: -174.905 Base-Backbone interact. energy: -0.009 local terms energy: -165.217738 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -613.510964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.510964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.796774 (E_RNA) where: Base-Base interactions energy: -453.244 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.290 local terms energy: -160.262390 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -606.543922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.543922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.612052 (E_RNA) where: Base-Base interactions energy: -442.917 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.014 local terms energy: -164.343949 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -589.888682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.888682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304087 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.001 local terms energy: -158.228325 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -589.947180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.947180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.453228 (E_RNA) where: Base-Base interactions energy: -429.474 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.156 local terms energy: -162.194912 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -573.285346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483265 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.013 local terms energy: -150.086884 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -565.319433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.319433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767373 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.001 local terms energy: -144.134425 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -571.850732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263138 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.001 local terms energy: -151.364295 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.321 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -557.488097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.488097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.106635 (E_RNA) where: Base-Base interactions energy: -419.204 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.059 local terms energy: -138.843029 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -541.736968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.736968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.171579 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.004 local terms energy: -138.928843 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -608.318916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.318916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.525343 (E_RNA) where: Base-Base interactions energy: -449.084 where: short stacking energy: -174.817 Base-Backbone interact. energy: -0.000 local terms energy: -159.440914 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -600.120512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.499919 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.001 local terms energy: -160.326189 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -597.052673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373245 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.290 local terms energy: -163.565080 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -51.029 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -599.853049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.060189 (E_RNA) where: Base-Base interactions energy: -441.202 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.412 local terms energy: -158.446180 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -50.487 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: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -588.346273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.346273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.793346 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.001 local terms energy: -162.354159 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -50.936 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: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -571.178410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.178410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.446743 (E_RNA) where: Base-Base interactions energy: -422.933 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.003 local terms energy: -151.116846 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -570.607992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.519740 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.000 local terms energy: -152.952449 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -561.503005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.503005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173834 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.000 local terms energy: -137.398318 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -46.998 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: 352 Temperature: 1.300000 Total energy: -568.709303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.709303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.977502 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.015 local terms energy: -135.147443 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -48.638 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: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -541.008705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.008705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.241963 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.245 local terms energy: -119.669194 where: bonds (distance) C4'-P energy: -8.703 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -615.113934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.113934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.240989 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -175.776 Base-Backbone interact. energy: -0.004 local terms energy: -164.046830 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.445 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -599.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270220 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.292 local terms energy: -162.149759 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.707 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: 353 Temperature: 1.000000 Total energy: -600.995849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.995849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.254974 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -175.956 Base-Backbone interact. energy: -0.004 local terms energy: -156.516212 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -584.125060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.125060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215974 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.002 local terms energy: -148.865903 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.537 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: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -576.966425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.966425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.071784 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.001 local terms energy: -148.297643 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.415 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: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -573.459451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.459451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.756116 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.003 local terms energy: -149.212186 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -559.731223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.308575 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.242 local terms energy: -143.889040 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -568.130839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.130839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.329185 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.002 local terms energy: -145.048470 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -549.983700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.983700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.765537 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.005 local terms energy: -139.303648 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -552.097148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.097148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.760774 (E_RNA) where: Base-Base interactions energy: -406.544 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.125 local terms energy: -146.092345 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.292 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: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -612.402026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.402026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560256 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.576 local terms energy: -172.336234 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -596.813588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.813588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.175312 (E_RNA) where: Base-Base interactions energy: -442.552 where: short stacking energy: -173.232 Base-Backbone interact. energy: 0.500 local terms energy: -155.123420 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -592.887956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.887956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.085445 (E_RNA) where: Base-Base interactions energy: -434.059 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.004 local terms energy: -159.022706 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -48.764 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -578.709259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.029616 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.000 local terms energy: -156.889795 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -590.060718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.060718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.435901 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.008 local terms energy: -165.217036 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -583.519791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.519791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.855419 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.003 local terms energy: -147.307614 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -48.976 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -561.945633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.945633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.365304 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.127 local terms energy: -144.427727 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -555.543582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.543582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.987264 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.003 local terms energy: -132.151523 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -47.976 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -560.427681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.427681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.636650 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.124 local terms energy: -128.967975 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -547.395992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.395992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.721570 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.575 local terms energy: -141.379824 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -49.665 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: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -610.471727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.471727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.662164 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.003 local terms energy: -163.568740 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -48.495 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -598.021942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.021942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.616632 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.576 local terms energy: -165.156546 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -48.660 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: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -589.311990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.311990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.785251 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.001 local terms energy: -152.831668 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -52.887 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: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -590.400791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546912 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.002 local terms energy: -153.624713 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -45.841 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: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -590.335223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.335223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.645480 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.157 local terms energy: -162.700418 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -576.750825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.046974 (E_RNA) where: Base-Base interactions energy: -428.128 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.158 local terms energy: -150.584378 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -561.204050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.204050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836731 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.001 local terms energy: -146.861474 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -573.811274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.016180 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.009 local terms energy: -142.356757 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -550.781232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.781232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.915141 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.002 local terms energy: -136.404272 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -552.458062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.623346 (E_RNA) where: Base-Base interactions energy: -412.115 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.697 local terms energy: -139.811125 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -49.765 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -606.428533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.428533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.568096 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.000 local terms energy: -170.244494 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -601.968355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.992058 (E_RNA) where: Base-Base interactions energy: -448.664 where: short stacking energy: -175.194 Base-Backbone interact. energy: -0.001 local terms energy: -153.327596 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -602.336297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.336297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469918 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.001 local terms energy: -163.303441 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -592.717655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.717655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.799344 (E_RNA) where: Base-Base interactions energy: -444.488 where: short stacking energy: -174.873 Base-Backbone interact. energy: -0.002 local terms energy: -148.309125 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -589.007883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323198 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.001 local terms energy: -149.351635 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -48.713 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -581.721918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046527 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.001 local terms energy: -158.050890 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -575.040224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.040224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108538 (E_RNA) where: Base-Base interactions energy: -428.394 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.004 local terms energy: -147.326510 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -551.788689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.788689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175960 (E_RNA) where: Base-Base interactions energy: -411.296 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.105 local terms energy: -141.809902 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.387 (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: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -543.629169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.629169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.516538 (E_RNA) where: Base-Base interactions energy: -403.932 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.008 local terms energy: -141.575838 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -546.031809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.031809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.474667 (E_RNA) where: Base-Base interactions energy: -406.361 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.016 local terms energy: -140.097573 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -46.533 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: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -602.060077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549021 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.005 local terms energy: -163.299642 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -610.650954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.650954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.902369 (E_RNA) where: Base-Base interactions energy: -444.866 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.239 local terms energy: -165.797912 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -52.058 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -601.895879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.895879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.249423 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.000 local terms energy: -160.202915 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -596.784387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962246 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.000 local terms energy: -163.750909 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.178 (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: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -589.792659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076607 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.000 local terms energy: -164.645336 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -582.450610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.450610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.943592 (E_RNA) where: Base-Base interactions energy: -435.722 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.477 local terms energy: -146.744636 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -575.686014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.686014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859737 (E_RNA) where: Base-Base interactions energy: -420.339 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.001 local terms energy: -155.520219 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -50.190 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: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -561.932803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.932803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.344767 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.002 local terms energy: -140.704930 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -47.437 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: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -544.877565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.877565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174198 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.024 local terms energy: -132.349375 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.779 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -536.313329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.313329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.528030 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.031 local terms energy: -135.221277 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -612.111855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.111855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.372579 (E_RNA) where: Base-Base interactions energy: -443.292 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.001 local terms energy: -169.079223 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -51.020 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: 358 Temperature: 0.950000 Total energy: -592.113811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.113811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.196397 (E_RNA) where: Base-Base interactions energy: -436.856 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.016 local terms energy: -156.949830 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -592.636427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109381 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.002 local terms energy: -159.127197 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -586.326577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.326577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618319 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.000 local terms energy: -158.543958 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.837 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: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -591.090126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.090126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287829 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.876 local terms energy: -154.926440 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -575.530813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.530813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808444 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.001 local terms energy: -144.097278 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -561.182228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.182228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.289340 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.001 local terms energy: -142.809326 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -47.819 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: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -570.570907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.570907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.623215 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.002 local terms energy: -139.877540 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -46.186 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -567.164681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.164681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.259925 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.083 local terms energy: -146.809729 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.365 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -532.769586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.769586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.184438 (E_RNA) where: Base-Base interactions energy: -398.208 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.003 local terms energy: -135.960812 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -607.631743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.631743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.745575 (E_RNA) where: Base-Base interactions energy: -441.233 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.001 local terms energy: -166.511670 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.712 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -603.413821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.413821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.725183 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.001 local terms energy: -167.257715 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -51.497 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -600.885121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.885121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.525042 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.129 local terms energy: -167.095981 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -595.151694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520973 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.002 local terms energy: -164.807664 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -49.663 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -578.390857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.390857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655811 (E_RNA) where: Base-Base interactions energy: -428.491 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.000 local terms energy: -150.164668 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -47.279 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: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -578.596370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.596370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050979 (E_RNA) where: Base-Base interactions energy: -431.319 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.005 local terms energy: -147.727284 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -561.334090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389428 (E_RNA) where: Base-Base interactions energy: -413.255 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.007 local terms energy: -149.126731 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -561.821380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.821380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192258 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -167.860 Base-Backbone interact. energy: 1.199 local terms energy: -138.430486 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -564.962399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.962399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.333912 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.001 local terms energy: -151.337646 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -542.791459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.791459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.295691 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.001 local terms energy: -143.893083 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -612.096390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.096390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.513293 (E_RNA) where: Base-Base interactions energy: -439.931 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.041 local terms energy: -172.541526 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -607.050310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.050310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.322335 (E_RNA) where: Base-Base interactions energy: -439.210 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.005 local terms energy: -168.107131 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -597.437459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.437459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.853593 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.002 local terms energy: -165.842332 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -52.301 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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -584.348118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.348118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503616 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.005 local terms energy: -157.726559 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -579.544000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.659647 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.006 local terms energy: -153.060056 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -48.467 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: 360 Temperature: 1.150000 Total energy: -580.509860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.509860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914276 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.000 local terms energy: -155.405320 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -571.308922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.680444 (E_RNA) where: Base-Base interactions energy: -425.173 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.282 local terms energy: -146.225151 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -563.888476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.888476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.198611 (E_RNA) where: Base-Base interactions energy: -420.387 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.001 local terms energy: -143.810885 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -49.494 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: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -542.140076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.140076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364696 (E_RNA) where: Base-Base interactions energy: -399.794 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.042 local terms energy: -142.528825 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -48.559 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -566.209726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.209726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.583727 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.123 local terms energy: -140.354891 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -51.186 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -606.088880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.088880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.390175 (E_RNA) where: Base-Base interactions energy: -442.494 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.004 local terms energy: -163.892983 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -613.615854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.615854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.004151 (E_RNA) where: Base-Base interactions energy: -444.969 where: short stacking energy: -175.341 Base-Backbone interact. energy: -0.000 local terms energy: -169.034875 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -597.129600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.129600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401905 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.000 local terms energy: -158.627846 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -582.567946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.567946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883487 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.001 local terms energy: -152.598866 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.719 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -577.556320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654255 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.016 local terms energy: -150.519703 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -576.823232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128348 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.229 local terms energy: -150.476695 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -581.844727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.844727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990994 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.486 local terms energy: -155.402391 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -51.470 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: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -564.579433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.932434 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.160 local terms energy: -144.504342 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.763 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: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -551.679968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.679968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.448008 (E_RNA) where: Base-Base interactions energy: -411.813 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.042 local terms energy: -141.065905 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -534.313208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.313208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.762726 (E_RNA) where: Base-Base interactions energy: -400.481 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.579 local terms energy: -133.703345 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -46.210 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -610.670984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.670984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.065908 (E_RNA) where: Base-Base interactions energy: -448.300 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.001 local terms energy: -162.764992 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -602.064341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.064341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.107694 (E_RNA) where: Base-Base interactions energy: -442.782 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.004 local terms energy: -159.322354 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -50.097 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: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -605.862015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.862015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181799 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.003 local terms energy: -171.866357 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -586.771754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.771754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.022677 (E_RNA) where: Base-Base interactions energy: -433.389 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.001 local terms energy: -153.632308 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.986 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: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -586.393487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.802263 (E_RNA) where: Base-Base interactions energy: -424.721 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.593 local terms energy: -161.584199 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -572.072223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.072223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603824 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.001 local terms energy: -150.122655 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -568.314425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.783066 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.005 local terms energy: -137.568528 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -47.422 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -552.622945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.622945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.210929 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.009 local terms energy: -146.902399 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -562.378494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.880285 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.001 local terms energy: -137.300210 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.349 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: 362 Temperature: 1.350000 Total energy: -538.682480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.682480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.108656 (E_RNA) where: Base-Base interactions energy: -402.236 where: short stacking energy: -151.467 Base-Backbone interact. energy: 0.304 local terms energy: -137.177094 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.377 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -612.744715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.744715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.847390 (E_RNA) where: Base-Base interactions energy: -448.310 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.001 local terms energy: -164.536129 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -47.694 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: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -606.290347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.290347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.618665 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.001 local terms energy: -174.328651 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -603.071859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.071859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194516 (E_RNA) where: Base-Base interactions energy: -440.115 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.004 local terms energy: -163.075119 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -52.378 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -591.374729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.374729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.544160 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.000 local terms energy: -151.749789 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -578.612527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.612527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813659 (E_RNA) where: Base-Base interactions energy: -433.138 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.002 local terms energy: -145.673704 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -584.146098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.146098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.743221 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.131 local terms energy: -150.833446 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -553.562815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.562815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.961590 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.031 local terms energy: -138.129091 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -569.584953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.797006 (E_RNA) where: Base-Base interactions energy: -421.745 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.001 local terms energy: -148.051048 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.090 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -553.493036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.493036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952169 (E_RNA) where: Base-Base interactions energy: -410.616 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.006 local terms energy: -143.330079 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.155 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -544.278784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.278784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.407507 (E_RNA) where: Base-Base interactions energy: -403.098 where: short stacking energy: -153.924 Base-Backbone interact. energy: 0.264 local terms energy: -141.573570 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -46.105 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: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -623.643333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.643333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.927220 (E_RNA) where: Base-Base interactions energy: -448.618 where: short stacking energy: -175.238 Base-Backbone interact. energy: -0.000 local terms energy: -175.308601 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -604.430426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.430426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738159 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.001 local terms energy: -170.395871 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -52.321 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -595.297142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.297142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357641 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.002 local terms energy: -154.237426 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -585.727534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.727534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.826788 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.002 local terms energy: -160.453176 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.703 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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -585.590043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.590043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916956 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.004 local terms energy: -155.287959 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.455 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -576.829879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.829879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897737 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.001 local terms energy: -146.342390 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -47.223 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: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -569.111675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.111675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688146 (E_RNA) where: Base-Base interactions energy: -421.482 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.002 local terms energy: -148.203551 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -557.501911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.501911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.047247 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.013 local terms energy: -142.877185 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.029 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -544.465030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.465030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.007036 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.216 local terms energy: -142.043362 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -546.310636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.701139 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.280 local terms energy: -132.913388 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -608.729036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.729036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.915986 (E_RNA) where: Base-Base interactions energy: -440.848 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.001 local terms energy: -168.067201 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -52.883 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: 365 Temperature: 0.950000 Total energy: -601.536420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.536420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760497 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.007 local terms energy: -165.009008 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -597.132672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.314256 (E_RNA) where: Base-Base interactions energy: -439.398 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.123 local terms energy: -157.794209 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -51.846 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: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -598.872316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.872316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.165764 (E_RNA) where: Base-Base interactions energy: -431.332 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.042 local terms energy: -167.791817 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -584.802770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.802770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.890187 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.005 local terms energy: -145.430057 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -569.847716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.847716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136864 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.001 local terms energy: -149.457473 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -563.998182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.998182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.132859 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.007 local terms energy: -142.726137 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -47.524 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -563.444761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.444761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.663111 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.281 local terms energy: -142.707051 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.621 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -551.825176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.825176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022208 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.009 local terms energy: -142.006352 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.367 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: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -552.615808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.615808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.025427 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.012 local terms energy: -150.199320 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -47.723 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -607.505036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.505036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693645 (E_RNA) where: Base-Base interactions energy: -445.454 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.001 local terms energy: -162.238015 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.482 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -604.308499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.308499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455274 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.004 local terms energy: -164.742229 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -593.859363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.859363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.956979 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -170.971 Base-Backbone interact. energy: -0.001 local terms energy: -151.986442 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -51.106 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: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.697477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.697477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806722 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.575 local terms energy: -155.961278 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -579.809575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.286336 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.004 local terms energy: -153.126291 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -578.297719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.543304 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.011 local terms energy: -153.926601 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -49.886 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -577.965960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527522 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.002 local terms energy: -158.476842 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -565.502769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.376848 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.002 local terms energy: -144.717618 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -47.657 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: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -554.023888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.023888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712939 (E_RNA) where: Base-Base interactions energy: -409.580 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.006 local terms energy: -145.126429 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -549.768936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.226822 (E_RNA) where: Base-Base interactions energy: -407.090 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.726 local terms energy: -142.411445 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -49.774 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: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -611.753744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.753744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.842482 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.001 local terms energy: -168.402294 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -50.160 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: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -603.347653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.347653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.823929 (E_RNA) where: Base-Base interactions energy: -441.756 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.072 local terms energy: -161.996451 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -594.835427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.835427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.889083 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.000 local terms energy: -154.883560 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.159 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: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -592.306332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.614526 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.001 local terms energy: -166.020670 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -592.273436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.547286 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.000 local terms energy: -159.549015 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -579.512356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711802 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.281 local terms energy: -155.474603 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.124 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: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -564.170815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481912 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.001 local terms energy: -154.399886 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.732 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: 367 Temperature: 1.250000 Total energy: -592.317181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.317181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412544 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.001 local terms energy: -163.296155 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.474 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -557.410881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.947823 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.126 local terms energy: -148.384099 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -551.469822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.469822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.573496 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.001 local terms energy: -142.177434 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -50.404 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: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -609.460738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.460738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.780046 (E_RNA) where: Base-Base interactions energy: -446.702 where: short stacking energy: -176.386 Base-Backbone interact. energy: 0.578 local terms energy: -163.655696 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.555 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: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -608.239113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.239113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.509823 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.001 local terms energy: -168.432342 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.271 (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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -600.260896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.260896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.652299 (E_RNA) where: Base-Base interactions energy: -441.027 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.001 local terms energy: -159.624356 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -579.290585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.290585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.893028 (E_RNA) where: Base-Base interactions energy: -420.755 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.010 local terms energy: -159.127827 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -588.216663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563071 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.048 local terms energy: -155.342508 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -579.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433375 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.001 local terms energy: -156.741271 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -581.159223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.662815 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.005 local terms energy: -152.864992 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -573.062261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.062261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546171 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.004 local terms energy: -151.271398 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -553.352343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.352343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.633671 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.001 local terms energy: -151.693340 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -49.801 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -553.111442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.111442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.702023 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.001 local terms energy: -142.679717 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -614.351502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.351502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.351502 (E_RNA) where: Base-Base interactions energy: -448.657 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.049 local terms energy: -165.645963 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.409 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: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -601.744530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.961439 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.001 local terms energy: -163.297408 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -48.753 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: 369 Temperature: 1.000000 Total energy: -589.720620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.885742 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.001 local terms energy: -156.674560 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -588.200423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.200423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385679 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.001 local terms energy: -150.932917 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -594.237674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.237674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.641625 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.001 local terms energy: -155.858655 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -583.868161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.868161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.372626 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.002 local terms energy: -157.240512 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -578.270975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.557940 (E_RNA) where: Base-Base interactions energy: -425.377 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.002 local terms energy: -153.178280 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -49.670 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -575.942373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.069509 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.001 local terms energy: -153.658231 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.293 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -562.821076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.821076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.469990 (E_RNA) where: Base-Base interactions energy: -413.776 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.003 local terms energy: -149.691385 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.585 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: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -561.938783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036084 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -162.953 Base-Backbone interact. energy: 0.031 local terms energy: -140.061096 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.776 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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -604.273342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.392270 (E_RNA) where: Base-Base interactions energy: -444.059 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.004 local terms energy: -160.328742 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -602.564192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.564192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.709630 (E_RNA) where: Base-Base interactions energy: -445.181 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.001 local terms energy: -157.527554 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -598.163390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.163390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524753 (E_RNA) where: Base-Base interactions energy: -444.311 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.000 local terms energy: -154.213383 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.649 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -590.241976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.241976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.406918 (E_RNA) where: Base-Base interactions energy: -441.453 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.002 local terms energy: -149.187405 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -578.696732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.803955 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.009 local terms energy: -150.502804 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -51.553 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -584.516904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.516904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707626 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.002 local terms energy: -152.858548 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -574.226643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.226643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644670 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.004 local terms energy: -153.125466 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -50.087 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: 370 Temperature: 1.250000 Total energy: -568.036067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.036067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432234 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.033 local terms energy: -139.006786 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -569.119869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.119869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.700053 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.009 local terms energy: -157.010029 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -52.226 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: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -545.771200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.771200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.926650 (E_RNA) where: Base-Base interactions energy: -407.411 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.003 local terms energy: -138.512433 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.611 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: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -603.933462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.933462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.255214 (E_RNA) where: Base-Base interactions energy: -442.421 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.001 local terms energy: -161.833271 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -594.965698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.965698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.234317 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.003 local terms energy: -161.226456 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -599.099946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.099946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236185 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.006 local terms energy: -159.492900 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -48.611 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: 371 Temperature: 1.050000 Total energy: -576.265815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.500249 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.003 local terms energy: -152.480652 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.433 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -590.845765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251292 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.001 local terms energy: -150.482902 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -576.747690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.833714 (E_RNA) where: Base-Base interactions energy: -422.012 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.006 local terms energy: -154.815706 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -50.163 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: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -572.914092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.914092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.535387 (E_RNA) where: Base-Base interactions energy: -429.963 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.240 local terms energy: -144.218586 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -569.500223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.500223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.843802 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.365 local terms energy: -145.206990 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.606 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: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -557.254398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.254398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.777935 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.004 local terms energy: -143.472842 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.171 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: 371 Temperature: 1.350000 Total energy: -559.040092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.040092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.635968 (E_RNA) where: Base-Base interactions energy: -415.284 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.335 local terms energy: -144.016655 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -47.361 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -606.077104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.077104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.611303 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.002 local terms energy: -166.117198 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -602.867241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.867241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.977574 (E_RNA) where: Base-Base interactions energy: -439.250 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.001 local terms energy: -163.726652 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -51.858 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: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -600.090849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276677 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.006 local terms energy: -164.811947 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.390 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: 372 Temperature: 1.050000 Total energy: -569.521348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.521348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.643349 (E_RNA) where: Base-Base interactions energy: -425.593 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.001 local terms energy: -144.048896 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.508 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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -590.705611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.841042 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.011 local terms energy: -149.413654 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -579.611793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.611793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699565 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.001 local terms energy: -149.171936 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -572.249302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.249302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.823663 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.240 local terms energy: -148.474595 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.166 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: 372 Temperature: 1.250000 Total energy: -570.131706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.554452 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.002 local terms energy: -157.987942 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.859 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -538.677801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.677801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805339 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.002 local terms energy: -134.942456 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -549.643752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.643752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.881208 (E_RNA) where: Base-Base interactions energy: -407.983 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.002 local terms energy: -141.895585 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -49.378 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -606.249180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.458579 (E_RNA) where: Base-Base interactions energy: -445.590 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.001 local terms energy: -160.867990 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.823 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -603.671867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.671867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.954583 (E_RNA) where: Base-Base interactions energy: -437.192 where: short stacking energy: -171.803 Base-Backbone interact. energy: -0.001 local terms energy: -166.760715 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -586.645864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.645864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.266591 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.045 local terms energy: -160.248816 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -592.577807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.743645 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.042 local terms energy: -158.916966 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -576.495456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991901 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.000 local terms energy: -154.358424 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.372 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -572.958018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.170339 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.003 local terms energy: -149.305780 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.886 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: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -565.644169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.644169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199674 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.002 local terms energy: -144.986169 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -543.111427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.111427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.396501 (E_RNA) where: Base-Base interactions energy: -405.887 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.001 local terms energy: -137.507635 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -46.224 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: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -561.709587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.709587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758347 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.002 local terms energy: -153.715952 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -48.900 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: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -551.295459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.295459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.816199 (E_RNA) where: Base-Base interactions energy: -408.618 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.241 local terms energy: -142.957493 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -48.213 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: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -605.700308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.700308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.820425 (E_RNA) where: Base-Base interactions energy: -443.239 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.199 local terms energy: -162.382855 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -48.989 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -599.975843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.975843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.309994 (E_RNA) where: Base-Base interactions energy: -441.814 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.004 local terms energy: -158.492349 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -50.501 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -584.985715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.985715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.426604 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.041 local terms energy: -155.536116 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -51.055 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: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -596.000436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.177563 (E_RNA) where: Base-Base interactions energy: -441.398 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.215 local terms energy: -154.564484 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -580.820412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.820412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.018488 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.003 local terms energy: -148.792222 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -584.154426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.154426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293040 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.009 local terms energy: -151.086880 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -573.946119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.946119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658440 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.003 local terms energy: -146.888099 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -554.791158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.791158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883810 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.004 local terms energy: -140.348257 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -45.110 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: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -564.000719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.000719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301552 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.060 local terms energy: -144.491760 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -543.630975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.630975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196888 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.012 local terms energy: -144.194721 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -47.667 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -608.103407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154644 (E_RNA) where: Base-Base interactions energy: -447.866 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.001 local terms energy: -160.287607 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.908 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -595.492392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.785168 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.001 local terms energy: -159.279286 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -50.118 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: 375 Temperature: 1.000000 Total energy: -597.443081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.443081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.786618 (E_RNA) where: Base-Base interactions energy: -437.737 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.000 local terms energy: -160.048893 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.683 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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -581.263889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.263889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.393730 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.009 local terms energy: -154.099181 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.050 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: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -596.924869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.924869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.558316 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.016 local terms energy: -160.952654 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -49.281 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: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -575.609275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.756331 (E_RNA) where: Base-Base interactions energy: -425.491 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.282 local terms energy: -149.983372 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -46.687 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -569.941346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.941346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733806 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.005 local terms energy: -147.835682 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.453 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -564.731619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.245437 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -160.667 Base-Backbone interact. energy: 2.533 local terms energy: -153.133956 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -566.863005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.863005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.236013 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.004 local terms energy: -158.477727 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -45.424 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -533.665288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.665288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.006130 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.153 local terms energy: -134.091019 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -602.693735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.693735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.927826 (E_RNA) where: Base-Base interactions energy: -446.583 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.000 local terms energy: -156.344004 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -600.979222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.075709 (E_RNA) where: Base-Base interactions energy: -445.325 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.003 local terms energy: -155.747606 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.573 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -597.553526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.553526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.843626 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -171.926 Base-Backbone interact. energy: -0.001 local terms energy: -155.473825 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.438 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: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -591.307428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.307428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.427535 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.000 local terms energy: -158.803127 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -585.374026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.374026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922877 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.124 local terms energy: -154.967760 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -564.026219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.282737 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.003 local terms energy: -141.761471 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -568.961860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.961860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.428566 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.548 local terms energy: -140.526048 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -565.146481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634148 (E_RNA) where: Base-Base interactions energy: -419.934 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.025 local terms energy: -145.675489 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.172 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: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -550.964648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.964648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223753 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.008 local terms energy: -138.458363 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.401 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: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -539.962526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.962526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.499052 (E_RNA) where: Base-Base interactions energy: -401.415 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.008 local terms energy: -139.076387 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.440 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: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.359713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.359713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.860355 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.001 local terms energy: -178.248932 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -50.423 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -605.405541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.405541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.435798 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.001 local terms energy: -164.711658 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -49.087 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -597.427541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.427541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.732816 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.001 local terms energy: -159.317011 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.348 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: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -595.757899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.757899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.879688 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.041 local terms energy: -164.013609 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -48.006 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -598.718185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.902961 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.002 local terms energy: -165.774768 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -579.389318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493580 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.017 local terms energy: -146.913505 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -50.867 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: 377 Temperature: 1.200000 Total energy: -568.724718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.724718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.507332 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.026 local terms energy: -146.288919 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -50.101 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -566.769584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.661147 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.075 local terms energy: -150.335861 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -551.250068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.250068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.438428 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.004 local terms energy: -133.259544 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -534.131543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.131543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.511813 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.126 local terms energy: -131.917161 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -47.830 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: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -609.451380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.451380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.633777 (E_RNA) where: Base-Base interactions energy: -452.012 where: short stacking energy: -173.893 Base-Backbone interact. energy: -0.125 local terms energy: -157.497680 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -612.850198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.850198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.999263 (E_RNA) where: Base-Base interactions energy: -440.502 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.001 local terms energy: -172.495981 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -51.377 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -595.393440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.393440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727710 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.002 local terms energy: -168.089903 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -51.216 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: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -593.207393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.367509 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.001 local terms energy: -160.183594 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -574.790042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.790042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201828 (E_RNA) where: Base-Base interactions energy: -419.301 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.249 local terms energy: -155.651465 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -584.950579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.950579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080361 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.002 local terms energy: -157.484754 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.852 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -582.300902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.300902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.456556 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.588 local terms energy: -163.768694 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -51.284 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -566.842831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686947 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.004 local terms energy: -154.619450 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -548.903669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376754 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.002 local terms energy: -149.468124 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -48.091 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: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -542.281616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.281616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.628185 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.176 local terms energy: -132.146964 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -614.388917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.388917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.502728 (E_RNA) where: Base-Base interactions energy: -443.649 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.001 local terms energy: -170.852793 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -604.348816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.348816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.404738 (E_RNA) where: Base-Base interactions energy: -438.520 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.042 local terms energy: -165.842559 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.536 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -604.095283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.095283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.270071 (E_RNA) where: Base-Base interactions energy: -436.107 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.172 local terms energy: -167.991086 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -51.687 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -587.124926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.544439 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.001 local terms energy: -157.719088 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.292 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: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -565.551463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816924 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.001 local terms energy: -142.938040 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -47.434 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -579.978646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249543 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.001 local terms energy: -150.581993 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -52.851 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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -567.785806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.020663 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.000 local terms energy: -152.163025 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.633 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -578.166784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438463 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.044 local terms energy: -156.276739 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -554.290088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.576629 (E_RNA) where: Base-Base interactions energy: -417.767 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.016 local terms energy: -136.793465 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -535.950062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.950062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.435739 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.001 local terms energy: -134.825274 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -609.034088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.034088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.379233 (E_RNA) where: Base-Base interactions energy: -443.446 where: short stacking energy: -174.077 Base-Backbone interact. energy: -0.281 local terms energy: -165.652595 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.409099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.409099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.612441 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.123 local terms energy: -163.087067 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.890 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: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -585.687864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.687864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819390 (E_RNA) where: Base-Base interactions energy: -426.156 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.004 local terms energy: -159.658640 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -592.814612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.814612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.144535 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.001 local terms energy: -155.476453 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -593.382949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.678099 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.002 local terms energy: -158.513034 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -582.623035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.623035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724344 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.007 local terms energy: -145.889689 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.982 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -582.754429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.880923 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.002 local terms energy: -150.149254 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -51.291 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -572.347965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602024 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.000 local terms energy: -152.600940 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -45.895 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: 380 Temperature: 1.300000 Total energy: -552.785384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.785384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.111274 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.724 local terms energy: -145.613343 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -46.304 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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -545.728945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.728945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117337 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.157 local terms energy: -144.038153 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -47.463 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -611.359997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.359997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512512 (E_RNA) where: Base-Base interactions energy: -441.773 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.001 local terms energy: -169.738657 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -606.922506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.922506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.093507 (E_RNA) where: Base-Base interactions energy: -442.527 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.002 local terms energy: -164.564711 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -51.645 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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -608.816757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.816757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.042906 (E_RNA) where: Base-Base interactions energy: -439.874 where: short stacking energy: -168.579 Base-Backbone interact. energy: 0.214 local terms energy: -169.383309 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -51.585 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: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -591.191279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.191279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615819 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.000 local terms energy: -161.720789 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -588.976157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.976157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.430758 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -169.111 Base-Backbone interact. energy: -0.009 local terms energy: -150.797989 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -49.999 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: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -579.705996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.705996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.144292 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.001 local terms energy: -160.179439 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -50.283 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -570.581283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.581283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.823939 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.039 local terms energy: -149.760032 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -564.142351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.142351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.521292 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.000 local terms energy: -147.224036 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -48.640 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: 381 Temperature: 1.300000 Total energy: -542.103074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.103074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364866 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.023 local terms energy: -133.933872 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -49.370 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: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -542.485678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.485678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.068181 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.008 local terms energy: -131.966278 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -45.954 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: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -615.835066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.835066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.282677 (E_RNA) where: Base-Base interactions energy: -453.120 where: short stacking energy: -172.537 Base-Backbone interact. energy: -0.042 local terms energy: -163.121061 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -605.549830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.952250 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.002 local terms energy: -167.611635 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -50.279 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -596.277940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.277940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.775746 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.007 local terms energy: -152.885011 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -50.726 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: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -595.224035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283508 (E_RNA) where: Base-Base interactions energy: -443.498 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.001 local terms energy: -151.784571 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -590.786291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264458 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.241 local terms energy: -160.142095 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -572.246994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.436575 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.003 local terms energy: -155.918013 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -50.896 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: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -576.879090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.879090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.617825 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.000 local terms energy: -149.647706 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.678 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -562.574619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.574619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937584 (E_RNA) where: Base-Base interactions energy: -423.440 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.024 local terms energy: -139.473124 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -52.255 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: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -552.970628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.970628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248225 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.008 local terms energy: -150.811171 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -45.968 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -553.421826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.421826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.608449 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.012 local terms energy: -137.974289 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.279 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -611.053641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.053641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.160532 (E_RNA) where: Base-Base interactions energy: -447.766 where: short stacking energy: -174.187 Base-Backbone interact. energy: -0.001 local terms energy: -163.393452 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -606.203094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.203094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.317069 (E_RNA) where: Base-Base interactions energy: -442.254 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.000 local terms energy: -164.062589 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.265 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -589.463797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.988022 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.240 local terms energy: -159.918223 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -589.226534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.226534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.594622 (E_RNA) where: Base-Base interactions energy: -441.291 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.002 local terms energy: -148.302427 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -49.257 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -583.070568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.070568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353811 (E_RNA) where: Base-Base interactions energy: -427.966 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.002 local terms energy: -155.385603 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -580.256438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.256438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.962824 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.217 local terms energy: -158.902068 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -50.585 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: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -567.192271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.192271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350223 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.007 local terms energy: -144.583151 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -48.809 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: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -558.330859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.330859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906882 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.005 local terms energy: -141.308905 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.639 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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -553.422479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.938234 (E_RNA) where: Base-Base interactions energy: -418.054 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.002 local terms energy: -135.882185 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -47.508 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: 383 Temperature: 1.350000 Total energy: -572.681741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.681741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952579 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.002 local terms energy: -138.457230 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -49.791 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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -611.966336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.966336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.181884 (E_RNA) where: Base-Base interactions energy: -439.415 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.001 local terms energy: -172.765566 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -53.031 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -612.949377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.949377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.028187 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.289 local terms energy: -173.601010 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -50.263 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: 384 Temperature: 1.000000 Total energy: -599.322855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.322855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.420539 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.000 local terms energy: -160.632267 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.239 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -593.402734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.479639 (E_RNA) where: Base-Base interactions energy: -436.504 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.001 local terms energy: -156.974712 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -51.516 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -574.754330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059850 (E_RNA) where: Base-Base interactions energy: -425.076 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.001 local terms energy: -149.983390 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -583.510490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.510490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.665623 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.010 local terms energy: -153.187865 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.329 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: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -563.653938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.653938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.115571 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.165 local terms energy: -151.398446 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -562.295119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.295119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.447274 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.001 local terms energy: -143.742817 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.286 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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -551.382949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.382949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242857 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.001 local terms energy: -135.815588 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -576.347735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598759 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.003 local terms energy: -154.614982 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.301 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -609.867161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.867161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.082911 (E_RNA) where: Base-Base interactions energy: -442.954 where: short stacking energy: -172.344 Base-Backbone interact. energy: -0.000 local terms energy: -167.128801 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -51.598 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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -599.656697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.656697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.750340 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.001 local terms energy: -157.434411 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.310 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -596.143509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.143509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374894 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.246 local terms energy: -156.883474 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -49.588 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -598.996284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.996284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383438 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.279 local terms energy: -163.436422 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -580.703487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.856655 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.001 local terms energy: -152.574597 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -582.565209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.565209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.007764 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.402 local terms energy: -157.478429 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -52.834 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -568.641512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047385 (E_RNA) where: Base-Base interactions energy: -420.898 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.005 local terms energy: -148.144744 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -49.874 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: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -549.636267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.636267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449419 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.783 local terms energy: -136.394032 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -45.195 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: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -551.158940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.158940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.371956 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.157 local terms energy: -137.184264 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -48.786 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: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -557.079193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.079193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.537089 (E_RNA) where: Base-Base interactions energy: -410.343 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.122 local terms energy: -147.071794 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -47.282 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: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -610.599573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.599573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.911691 (E_RNA) where: Base-Base interactions energy: -448.637 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.002 local terms energy: -162.273131 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -606.534952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.534952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.722585 (E_RNA) where: Base-Base interactions energy: -436.158 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.000 local terms energy: -170.955465 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -603.765577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.765577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.894475 (E_RNA) where: Base-Base interactions energy: -437.876 where: short stacking energy: -170.152 Base-Backbone interact. energy: -0.005 local terms energy: -166.013630 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -584.675143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.675143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.905095 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.004 local terms energy: -147.121193 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -588.512042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.512042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727911 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.000 local terms energy: -149.253647 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -581.477534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.477534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.677925 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.001 local terms energy: -159.974558 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.262 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -558.268495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.268495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.567311 (E_RNA) where: Base-Base interactions energy: -417.588 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.003 local terms energy: -140.976333 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -48.043 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: 386 Temperature: 1.250000 Total energy: -555.854948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.854948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.014288 (E_RNA) where: Base-Base interactions energy: -410.636 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.015 local terms energy: -145.362900 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -553.143498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.997314 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.008 local terms energy: -144.817542 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -535.584589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.584589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.182940 (E_RNA) where: Base-Base interactions energy: -400.473 where: short stacking energy: -151.267 Base-Backbone interact. energy: -0.495 local terms energy: -135.214501 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -44.034 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: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -609.514394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.514394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.833433 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.001 local terms energy: -163.175096 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -51.018 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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -607.321383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369917 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.001 local terms energy: -161.820067 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.588 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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -606.828563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.828563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026723 (E_RNA) where: Base-Base interactions energy: -445.975 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.001 local terms energy: -161.446776 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -586.846774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.846774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063659 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.042 local terms energy: -150.769890 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -580.263297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.263297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.670552 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.005 local terms energy: -157.638458 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -568.064405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.064405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.151294 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.316 local terms energy: -141.645085 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -48.278 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: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -576.618143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.618143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.992831 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.122 local terms energy: -148.193103 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -557.403940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.403940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.800841 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.002 local terms energy: -142.957641 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -47.515 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -553.815897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.815897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.789998 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.018 local terms energy: -147.238830 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -546.741847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.741847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.002299 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.014 local terms energy: -137.265014 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -49.452 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -614.677462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.677462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.937380 (E_RNA) where: Base-Base interactions energy: -448.834 where: short stacking energy: -174.953 Base-Backbone interact. energy: -0.001 local terms energy: -166.102980 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -52.878 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -599.002658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.002658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167715 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.002 local terms energy: -163.561907 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -597.571997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.571997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.968279 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.000 local terms energy: -165.623992 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.735 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: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -582.493301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.493301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.658755 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.004 local terms energy: -152.865810 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -586.628771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.628771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.879728 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.001 local terms energy: -153.916463 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -49.883 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -575.243478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.243478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364482 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -162.006 Base-Backbone interact. energy: -1.034 local terms energy: -149.961708 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -47.396 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: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -570.324083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.833653 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.004 local terms energy: -148.740725 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -562.349174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.349174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715859 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.001 local terms energy: -138.463339 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -553.574520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.574520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.836671 (E_RNA) where: Base-Base interactions energy: -400.823 where: short stacking energy: -146.693 Base-Backbone interact. energy: -0.003 local terms energy: -153.011328 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -50.742 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: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -535.126984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.126984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.567686 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.051 local terms energy: -130.809162 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -46.266 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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -615.164713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.164713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.459544 (E_RNA) where: Base-Base interactions energy: -449.656 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.002 local terms energy: -165.801917 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -591.947103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.947103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.359942 (E_RNA) where: Base-Base interactions energy: -443.938 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.244 local terms energy: -148.177291 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -605.342138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.342138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.668808 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.000 local terms energy: -162.223587 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -48.588 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -588.678077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.678077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.898247 (E_RNA) where: Base-Base interactions energy: -428.033 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.002 local terms energy: -160.862938 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -582.953729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328360 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.166 local terms energy: -149.455512 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -571.820849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.820849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.263431 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.239 local terms energy: -151.292654 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -48.763 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: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -552.884367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.203969 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.128 local terms energy: -149.877710 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -551.323972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.072386 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.033 local terms energy: -142.861016 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -45.898 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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -556.794315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.794315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.458681 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.294 local terms energy: -137.460290 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -50.439 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -545.516878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.516878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.756624 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.001 local terms energy: -132.529940 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -49.316 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -608.271178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.546308 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -169.667 Base-Backbone interact. energy: -0.004 local terms energy: -170.299887 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -605.008616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.008616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.181247 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.001 local terms energy: -161.247934 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -50.412 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: 390 Temperature: 1.000000 Total energy: -588.741533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910143 (E_RNA) where: Base-Base interactions energy: -440.191 where: short stacking energy: -173.459 Base-Backbone interact. energy: -0.001 local terms energy: -149.235924 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.169 (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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -600.789619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.789619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067915 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.001 local terms energy: -168.463105 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -588.801588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.801588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408860 (E_RNA) where: Base-Base interactions energy: -432.107 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.001 local terms energy: -157.300541 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -573.023487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.193725 (E_RNA) where: Base-Base interactions energy: -421.080 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.002 local terms energy: -152.111651 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.548 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: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -560.238730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.238730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.907008 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.003 local terms energy: -149.818248 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -549.978790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.978790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.722298 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.002 local terms energy: -139.248860 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -551.288526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.288526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.507700 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.003 local terms energy: -140.645734 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -52.240 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: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -535.264033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.264033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.787433 (E_RNA) where: Base-Base interactions energy: -398.274 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.008 local terms energy: -137.504548 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -50.799 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: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -610.992187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.992187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.257643 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.001 local terms energy: -166.789439 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -53.538 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: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -598.999939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.225877 (E_RNA) where: Base-Base interactions energy: -449.337 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.001 local terms energy: -149.887662 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.656 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -585.421983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.421983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.693958 (E_RNA) where: Base-Base interactions energy: -435.993 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.005 local terms energy: -149.696417 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -592.978770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.312700 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.003 local terms energy: -155.462789 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -51.725 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: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -578.882379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290521 (E_RNA) where: Base-Base interactions energy: -431.235 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.001 local terms energy: -148.055306 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -584.673799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.673799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.043384 (E_RNA) where: Base-Base interactions energy: -428.200 where: short stacking energy: -170.433 Base-Backbone interact. energy: 0.481 local terms energy: -157.323809 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.820 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -568.513103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.513103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.692791 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -166.142 Base-Backbone interact. energy: -0.004 local terms energy: -140.035173 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -51.102 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: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -568.577286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891325 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.004 local terms energy: -154.419213 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.145 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: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -551.663256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.663256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.204818 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.152 local terms energy: -148.745288 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -47.836 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: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -541.240353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.240353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.873136 (E_RNA) where: Base-Base interactions energy: -414.122 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.263 local terms energy: -127.488396 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -48.141 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: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -613.721848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.721848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.150587 (E_RNA) where: Base-Base interactions energy: -441.998 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.203 local terms energy: -171.949421 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -604.891428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.891428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.238787 (E_RNA) where: Base-Base interactions energy: -443.154 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.002 local terms energy: -162.373384 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -595.780613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227098 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.363 local terms energy: -161.550193 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -48.061 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: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -600.390382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.390382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.710488 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.001 local terms energy: -169.718822 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -587.947492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.947492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175247 (E_RNA) where: Base-Base interactions energy: -431.445 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.004 local terms energy: -156.726132 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -45.697 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -573.065671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.065671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327377 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.083 local terms energy: -146.714023 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -45.933 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -578.009842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.257155 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.000 local terms energy: -155.612633 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -49.589 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -555.279458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.279458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.532849 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.006 local terms energy: -139.094599 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -47.161 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: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -565.857323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.857323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106813 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.240 local terms energy: -139.774598 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -50.671 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: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -547.549445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.895922 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.003 local terms energy: -134.332089 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -44.800 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: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -609.881883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.881883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.307184 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.158 local terms energy: -168.455449 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -589.014269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125658 (E_RNA) where: Base-Base interactions energy: -442.132 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.002 local terms energy: -146.991458 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.192 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: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -595.524206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.685428 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.000 local terms energy: -164.760896 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -50.376 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -602.503186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.609506 (E_RNA) where: Base-Base interactions energy: -438.236 where: short stacking energy: -172.386 Base-Backbone interact. energy: -0.213 local terms energy: -164.160939 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.550 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -581.098012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.098012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354616 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.240 local terms energy: -154.818236 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -48.280 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: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -573.800035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.800035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.240600 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.017 local terms energy: -149.828446 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -49.844 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -578.815311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.815311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152504 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.001 local terms energy: -149.423179 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -549.214774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.214774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.649781 (E_RNA) where: Base-Base interactions energy: -418.690 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.002 local terms energy: -130.957724 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -48.411 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -536.329058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.329058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.792803 (E_RNA) where: Base-Base interactions energy: -404.229 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.001 local terms energy: -133.048015 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -540.927444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.927444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.292091 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.490 local terms energy: -129.964415 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -45.345 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: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -611.601086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.601086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913225 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.002 local terms energy: -170.021822 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -590.067540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504774 (E_RNA) where: Base-Base interactions energy: -432.712 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.128 local terms energy: -157.665112 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -596.309190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.309190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.006053 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.001 local terms energy: -167.544012 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.792 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -580.462912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652005 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.451 local terms energy: -147.751076 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -50.383 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: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -592.584229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.584229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871999 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.001 local terms energy: -159.456627 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.838 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: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -577.702180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052213 (E_RNA) where: Base-Base interactions energy: -418.139 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.008 local terms energy: -159.904540 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.547 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: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -574.624034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.624034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.270631 (E_RNA) where: Base-Base interactions energy: -421.900 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.001 local terms energy: -153.369669 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -575.565210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780573 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.007 local terms energy: -158.736531 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.777 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: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -543.574801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.010615 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -146.043 Base-Backbone interact. energy: -0.001 local terms energy: -142.396786 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -45.447 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: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -531.730887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.730887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.212915 (E_RNA) where: Base-Base interactions energy: -402.521 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.003 local terms energy: -131.568732 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -603.725484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.725484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.917795 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.213 local terms energy: -169.191484 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -606.277529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.277529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475123 (E_RNA) where: Base-Base interactions energy: -438.519 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.583 local terms energy: -167.373210 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.487 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: 395 Temperature: 1.000000 Total energy: -580.465890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.465890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.611723 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.041 local terms energy: -150.606672 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -591.568499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.568499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696588 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.004 local terms energy: -152.437747 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -582.028091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.028091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326186 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.002 local terms energy: -155.477871 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -589.982429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.982429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232932 (E_RNA) where: Base-Base interactions energy: -432.457 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.001 local terms energy: -157.774971 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.598 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -561.176767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.176767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.726312 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.046 local terms energy: -137.611409 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -46.017 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: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -569.620644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.776622 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.007 local terms energy: -144.009695 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.588 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -555.846167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.846167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.291370 (E_RNA) where: Base-Base interactions energy: -420.949 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.002 local terms energy: -135.339771 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -45.096 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: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -530.615413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.615413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143307 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.166 local terms energy: -127.029700 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -615.363607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.363607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.654733 (E_RNA) where: Base-Base interactions energy: -446.700 where: short stacking energy: -170.904 Base-Backbone interact. energy: -0.000 local terms energy: -168.954494 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -51.224 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -601.684912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.684912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945740 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.001 local terms energy: -160.864594 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.147 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -596.893365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.893365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232679 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -173.336 Base-Backbone interact. energy: -0.213 local terms energy: -155.590188 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -569.518398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.518398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050739 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.007 local terms energy: -153.200739 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -593.900437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.900437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187358 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.280 local terms energy: -150.740147 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -50.880 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -579.236415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.236415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433410 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.009 local terms energy: -155.755351 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -574.390389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.390389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.812620 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.176 local terms energy: -149.275355 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -47.263 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -572.448732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.448732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159298 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.043 local terms energy: -156.405795 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -558.332046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.332046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.662076 (E_RNA) where: Base-Base interactions energy: -408.330 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.414 local terms energy: -149.917761 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.818 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -543.576254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.576254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266666 (E_RNA) where: Base-Base interactions energy: -402.318 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.569 local terms energy: -141.379611 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -47.755 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: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -610.629235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.629235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.993710 (E_RNA) where: Base-Base interactions energy: -446.819 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.000 local terms energy: -164.174880 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -49.892 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: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.855882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.855882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.110466 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.290 local terms energy: -163.994160 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.950 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: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -591.793319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.793319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083659 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.002 local terms energy: -151.925011 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -47.253 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: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -594.078915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.078915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274912 (E_RNA) where: Base-Base interactions energy: -429.271 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.241 local terms energy: -164.762587 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -52.770 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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -578.253793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781087 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.008 local terms energy: -157.977012 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -578.200150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.826447 (E_RNA) where: Base-Base interactions energy: -426.441 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.023 local terms energy: -152.362090 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -564.606350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.048745 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.003 local terms energy: -152.353488 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -565.277924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.765856 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -165.102 Base-Backbone interact. energy: 0.140 local terms energy: -135.659532 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -45.525 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -555.835929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.835929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.284794 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.280 local terms energy: -150.440124 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.868 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -541.808238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.808238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.659620 (E_RNA) where: Base-Base interactions energy: -403.564 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.100 local terms energy: -138.995185 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -611.397314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.397314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.543715 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.001 local terms energy: -169.076043 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -52.198 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: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -595.966523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.966523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227188 (E_RNA) where: Base-Base interactions energy: -435.938 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.002 local terms energy: -160.287903 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -49.298 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -598.117059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.530566 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.587 local terms energy: -155.633980 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -592.312164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.312164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.429434 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.001 local terms energy: -157.074954 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.052 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: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -578.874181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355026 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.007 local terms energy: -160.500654 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.149 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: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -578.125080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.204023 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.126 local terms energy: -151.549540 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.412 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: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -568.576306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.576306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830261 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.011 local terms energy: -150.203148 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -561.727739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.123591 (E_RNA) where: Base-Base interactions energy: -406.762 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.001 local terms energy: -155.359875 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -553.297968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.056852 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.441 local terms energy: -132.985105 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -557.345623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.345623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171126 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.006 local terms energy: -145.895201 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -610.274878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.274878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.341403 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.245 local terms energy: -173.818415 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.341 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: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -591.136871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.136871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.412284 (E_RNA) where: Base-Base interactions energy: -435.627 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.002 local terms energy: -155.783400 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -585.899178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.899178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119156 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.619 local terms energy: -152.762272 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -49.380 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -574.884401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.884401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684644 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.003 local terms energy: -159.780572 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -590.879869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.879869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.282951 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.003 local terms energy: -156.476294 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -582.707541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.707541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004275 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.000 local terms energy: -151.958006 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -48.841 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -575.565018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929335 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.043 local terms energy: -153.025767 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -545.026961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295298 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.124 local terms energy: -135.474834 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -561.312856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.312856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515367 (E_RNA) where: Base-Base interactions energy: -409.400 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.008 local terms energy: -152.107359 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.276 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -556.934305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.934305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699460 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.005 local terms energy: -149.494165 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -606.039115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.039115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.184884 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.011 local terms energy: -164.709033 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.416 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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -600.714395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059902 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.122 local terms energy: -166.124737 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.923 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -583.310279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.310279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.481910 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.006 local terms energy: -150.399158 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -47.684 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -591.765379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.913421 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -165.297 Base-Backbone interact. energy: 0.791 local terms energy: -167.849703 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -589.764100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.764100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989382 (E_RNA) where: Base-Base interactions energy: -436.097 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.005 local terms energy: -153.887297 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -587.542478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.542478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.143654 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.001 local terms energy: -157.547768 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -573.573120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.939984 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -164.245 Base-Backbone interact. energy: 3.808 local terms energy: -151.825133 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.578 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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -562.358825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.358825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.732882 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.017 local terms energy: -149.232404 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -566.024548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.024548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315626 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.005 local terms energy: -142.200764 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -50.155 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: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -558.878374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.878374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.460111 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.000 local terms energy: -143.904636 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -48.206 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: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -610.685329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.685329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.802203 (E_RNA) where: Base-Base interactions energy: -449.185 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.041 local terms energy: -161.575484 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.649 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -607.813221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.813221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.025772 (E_RNA) where: Base-Base interactions energy: -438.437 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.001 local terms energy: -169.587840 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -52.916 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -584.786221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.997804 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.002 local terms energy: -157.857339 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -49.122 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: 401 Temperature: 1.050000 Total energy: -588.384657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504770 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.001 local terms energy: -157.775930 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -585.412280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.412280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726429 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.124 local terms energy: -159.517567 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -51.006 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: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -563.605565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.605565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.913415 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.003 local terms energy: -139.250848 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -574.000419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.000419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453483 (E_RNA) where: Base-Base interactions energy: -413.035 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.000 local terms energy: -161.417937 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -568.807322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.807322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969931 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.024 local terms energy: -145.815918 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -48.795 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: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -554.231012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.231012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.750639 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.000 local terms energy: -143.034117 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -46.859 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: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -543.449763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.449763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.612117 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.170 local terms energy: -127.756823 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -50.066 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: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -617.389710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.389710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.784395 (E_RNA) where: Base-Base interactions energy: -448.327 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.001 local terms energy: -169.455958 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -602.628352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.628352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853477 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.001 local terms energy: -157.819325 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -594.929464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.929464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.044327 (E_RNA) where: Base-Base interactions energy: -434.402 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.001 local terms energy: -160.641169 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.599 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -596.287429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.287429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.496563 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.002 local terms energy: -161.746855 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -586.758453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995230 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.002 local terms energy: -154.767786 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.121 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: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -562.366331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.366331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571340 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.004 local terms energy: -141.482617 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -45.606 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -574.023415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.176243 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.000 local terms energy: -160.635154 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -556.513111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.513111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685341 (E_RNA) where: Base-Base interactions energy: -422.294 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.001 local terms energy: -134.391186 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -46.330 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: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -553.616370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.616370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.900900 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.413 local terms energy: -148.060835 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -545.079349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.079349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371561 (E_RNA) where: Base-Base interactions energy: -412.322 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.002 local terms energy: -133.663246 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -613.075383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.075383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.163151 (E_RNA) where: Base-Base interactions energy: -451.739 where: short stacking energy: -175.632 Base-Backbone interact. energy: -0.002 local terms energy: -161.421813 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -51.487 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: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -616.084524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.084524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.279953 (E_RNA) where: Base-Base interactions energy: -445.272 where: short stacking energy: -172.841 Base-Backbone interact. energy: -0.000 local terms energy: -171.008076 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -599.286555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.286555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.516909 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.001 local terms energy: -164.625256 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -595.200788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289011 (E_RNA) where: Base-Base interactions energy: -438.582 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.001 local terms energy: -156.705754 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.426 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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -574.404251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.404251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.833797 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.002 local terms energy: -154.789394 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.522 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: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -563.798353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.798353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267044 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.001 local terms energy: -150.066702 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -557.285205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.285205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734141 (E_RNA) where: Base-Base interactions energy: -407.346 where: short stacking energy: -153.783 Base-Backbone interact. energy: 0.740 local terms energy: -151.128703 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -44.616 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -554.276529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.276529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.924141 (E_RNA) where: Base-Base interactions energy: -407.037 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.004 local terms energy: -147.883386 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -45.854 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -536.108033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.108033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.347102 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.012 local terms energy: -122.152533 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.058 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -540.855280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.855280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.987235 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.008 local terms energy: -124.481224 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -47.515 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: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -607.017088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.516302 (E_RNA) where: Base-Base interactions energy: -446.099 where: short stacking energy: -176.609 Base-Backbone interact. energy: -0.001 local terms energy: -161.416593 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -603.490300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.490300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.550452 (E_RNA) where: Base-Base interactions energy: -446.765 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.003 local terms energy: -156.782703 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -602.586640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.586640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684594 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.001 local terms energy: -163.976528 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -52.786 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -595.927739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.927739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.153902 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.002 local terms energy: -163.248059 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.046 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: 404 Temperature: 1.100000 Total energy: -579.903033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267764 (E_RNA) where: Base-Base interactions energy: -427.855 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.041 local terms energy: -152.575354 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -570.362017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.362017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756769 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.000 local terms energy: -152.219079 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -47.481 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -567.853597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.853597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.899791 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.019 local terms energy: -151.326633 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.205 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: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -556.328704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.328704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.042402 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -160.225 Base-Backbone interact. energy: 0.028 local terms energy: -142.692696 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -551.586070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.586070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.127914 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.042 local terms energy: -130.118149 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -48.594 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: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -536.084205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.084205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.667133 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.005 local terms energy: -129.027124 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -46.716 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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -606.660262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.660262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887147 (E_RNA) where: Base-Base interactions energy: -438.303 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.001 local terms energy: -168.583033 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -48.723 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -602.373454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.373454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.472178 (E_RNA) where: Base-Base interactions energy: -452.273 where: short stacking energy: -174.658 Base-Backbone interact. energy: -0.002 local terms energy: -150.197593 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -599.070907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.070907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157736 (E_RNA) where: Base-Base interactions energy: -443.933 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.004 local terms energy: -155.220001 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.054 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: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -589.679591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.679591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.855089 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.004 local terms energy: -160.408828 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -51.015 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -572.888166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.888166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.058450 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.002 local terms energy: -148.347808 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -579.180681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.180681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.622128 (E_RNA) where: Base-Base interactions energy: -427.828 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.086 local terms energy: -151.707957 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -50.700 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -563.714568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.714568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.927801 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.003 local terms energy: -140.118332 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -559.102378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.102378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345717 (E_RNA) where: Base-Base interactions energy: -413.359 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.005 local terms energy: -145.981756 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -47.750 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: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -545.527627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.855383 (E_RNA) where: Base-Base interactions energy: -420.424 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.004 local terms energy: -125.428043 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -45.803 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: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -537.826113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.826113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.005999 (E_RNA) where: Base-Base interactions energy: -395.176 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.005 local terms energy: -143.825198 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -609.704900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.704900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.794331 (E_RNA) where: Base-Base interactions energy: -445.161 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.000 local terms energy: -164.632850 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.064 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -606.807919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.807919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.855195 (E_RNA) where: Base-Base interactions energy: -447.388 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.001 local terms energy: -159.466983 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -604.030688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.030688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259020 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.047 local terms energy: -169.686683 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.650 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: 406 Temperature: 1.050000 Total energy: -587.740011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.740011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345185 (E_RNA) where: Base-Base interactions energy: -443.283 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.135 local terms energy: -144.927141 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -577.701746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.701746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871021 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -165.602 Base-Backbone interact. energy: 0.937 local terms energy: -151.258224 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.651 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -565.223124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.223124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122139 (E_RNA) where: Base-Base interactions energy: -413.687 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.124 local terms energy: -153.574254 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.899 (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: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -574.092406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446149 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.001 local terms energy: -151.983337 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -50.686 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: 406 Temperature: 1.250000 Total energy: -567.514993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.514993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.019522 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.005 local terms energy: -143.715302 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.074 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: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -536.193704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.193704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.591822 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.003 local terms energy: -136.815236 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -531.013531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.013531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.911574 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.124 local terms energy: -134.469471 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -613.923302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.923302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.123904 (E_RNA) where: Base-Base interactions energy: -449.745 where: short stacking energy: -173.644 Base-Backbone interact. energy: -0.001 local terms energy: -164.377938 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -50.767 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: 407 Temperature: 0.950000 Total energy: -603.175844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.352365 (E_RNA) where: Base-Base interactions energy: -439.516 where: short stacking energy: -177.246 Base-Backbone interact. energy: -0.002 local terms energy: -163.834657 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.465 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -592.201440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.339835 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.002 local terms energy: -153.996286 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -596.731185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.023193 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.001 local terms energy: -166.900147 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -51.541 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -587.241600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.241600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.615029 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.123 local terms energy: -153.320154 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -47.482 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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -579.914420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.031198 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.000 local terms energy: -155.420667 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -564.256972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.492067 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.280 local terms energy: -145.231386 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -569.006878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186506 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.005 local terms energy: -143.104199 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -47.474 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -554.365887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.365887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.534847 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.003 local terms energy: -142.139529 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -46.195 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -546.727329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.727329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.189853 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.215 local terms energy: -129.830281 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -48.889 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -616.657482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.657482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.764013 (E_RNA) where: Base-Base interactions energy: -453.110 where: short stacking energy: -177.743 Base-Backbone interact. energy: -0.001 local terms energy: -163.652477 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.361 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: 408 Temperature: 0.950000 Total energy: -605.327592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.327592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.707286 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.000 local terms energy: -174.069188 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -51.083 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: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -598.691802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.691802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.045625 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.003 local terms energy: -163.627173 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -587.468725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.468725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698170 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.001 local terms energy: -153.821837 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -592.622249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.622249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.950984 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.010 local terms energy: -161.718449 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -569.423352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788299 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.016 local terms energy: -142.220762 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -588.350038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691224 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.001 local terms energy: -157.719558 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.536 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: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -558.206610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.283910 (E_RNA) where: Base-Base interactions energy: -422.151 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.005 local terms energy: -136.711274 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -558.512598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.512598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.799718 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.003 local terms energy: -146.194816 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -539.963567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.963567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.458897 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.034 local terms energy: -138.918785 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -48.596 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -617.643563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.643563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.877636 (E_RNA) where: Base-Base interactions energy: -448.008 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.000 local terms energy: -169.868994 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -604.239343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.239343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.526213 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.000 local terms energy: -159.277984 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -595.282929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.282929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900672 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.000 local terms energy: -159.050341 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -586.542558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.542558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.831306 (E_RNA) where: Base-Base interactions energy: -428.913 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.044 local terms energy: -157.874264 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -590.282705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.757062 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.001 local terms energy: -161.270711 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -575.659477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.659477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.993080 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.008 local terms energy: -151.623496 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.292 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: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -572.604641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.604641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779954 (E_RNA) where: Base-Base interactions energy: -436.725 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.001 local terms energy: -136.054723 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -46.312 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -557.532183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.532183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.984935 (E_RNA) where: Base-Base interactions energy: -412.658 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.157 local terms energy: -145.445241 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -542.099775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.099775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.664733 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.006 local terms energy: -132.066270 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -542.709352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.709352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.012268 (E_RNA) where: Base-Base interactions energy: -411.898 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.005 local terms energy: -131.109337 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -46.825 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: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -615.547061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.547061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.085110 (E_RNA) where: Base-Base interactions energy: -444.881 where: short stacking energy: -175.761 Base-Backbone interact. energy: -0.001 local terms energy: -171.202920 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -52.646 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -605.840886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.840886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.054434 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.043 local terms energy: -167.109800 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.273 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -598.266490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.764234 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.001 local terms energy: -160.577104 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -587.835534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.835534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987897 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -166.483 Base-Backbone interact. energy: -0.043 local terms energy: -163.344829 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.370 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: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -590.689808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.986809 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.000 local terms energy: -161.006342 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -584.314078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.648177 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -164.939 Base-Backbone interact. energy: 1.146 local terms energy: -154.054278 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -51.240 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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -562.682888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.682888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.705947 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.002 local terms energy: -154.020035 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -570.105855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.105855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.500630 (E_RNA) where: Base-Base interactions energy: -416.155 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.269 local terms energy: -154.075955 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -547.042467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.042467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.804885 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.278 local terms energy: -138.108524 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -526.641100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.641100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.247443 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.004 local terms energy: -124.233915 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -613.913915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.913915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.154437 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.238 local terms energy: -176.275291 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -613.691826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.691826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.029766 (E_RNA) where: Base-Base interactions energy: -448.000 where: short stacking energy: -176.513 Base-Backbone interact. energy: -0.000 local terms energy: -166.029730 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -599.381323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.670421 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.001 local terms energy: -163.036191 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -591.573589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.573589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.771701 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.004 local terms energy: -155.811871 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -49.692 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -581.862087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.862087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136657 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.010 local terms energy: -157.062295 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -583.453385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.533360 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.001 local terms energy: -152.952138 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.469 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: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -565.006429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.006429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175560 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.001 local terms energy: -143.422534 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -556.693555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.693555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.572707 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.007 local terms energy: -144.240437 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -48.108 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -556.736112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.736112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613961 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.006 local terms energy: -152.516329 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -518.766656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.766656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355422 (E_RNA) where: Base-Base interactions energy: -378.246 where: short stacking energy: -143.967 Base-Backbone interact. energy: -0.167 local terms energy: -141.941999 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -610.113917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.113917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.259659 (E_RNA) where: Base-Base interactions energy: -440.488 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.000 local terms energy: -169.771713 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -50.880 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -596.875427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.093409 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.001 local terms energy: -162.299152 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.317 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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -597.871916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927130 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.001 local terms energy: -156.162081 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -51.127 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -590.426397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.651402 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.002 local terms energy: -158.831662 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -583.982617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.982617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.401698 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.579 local terms energy: -154.990192 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -569.775101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.362303 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.005 local terms energy: -144.892510 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -576.324219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.324219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589315 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.002 local terms energy: -151.456725 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.703 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: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -556.999548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.999548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.173476 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.000 local terms energy: -140.565483 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -546.992034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.992034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.369225 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.050 local terms energy: -130.765381 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -542.121166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363581 (E_RNA) where: Base-Base interactions energy: -408.279 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.003 local terms energy: -134.081263 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -46.376 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: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.741407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.741407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881512 (E_RNA) where: Base-Base interactions energy: -445.089 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.156 local terms energy: -162.636417 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -602.895760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.895760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.704726 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -172.272 Base-Backbone interact. energy: -0.001 local terms energy: -169.867235 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -603.548140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.548140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.931575 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.001 local terms energy: -164.750436 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -601.543442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.543442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.030651 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -171.706 Base-Backbone interact. energy: -0.001 local terms energy: -166.068825 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -580.536751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.536751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.034594 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.016 local terms energy: -151.347036 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -587.738800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.738800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027225 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.002 local terms energy: -158.852775 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.728 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: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -561.073020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.073020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.211699 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.002 local terms energy: -142.962004 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.139 (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: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -551.221277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.221277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.861358 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.080 local terms energy: -145.632287 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -545.004637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.004637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.579075 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -151.994 Base-Backbone interact. energy: -0.280 local terms energy: -139.336845 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -553.192113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.192113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.570105 (E_RNA) where: Base-Base interactions energy: -403.311 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.005 local terms energy: -150.254351 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -607.715153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.715153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.834939 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -174.541 Base-Backbone interact. energy: -0.001 local terms energy: -170.005353 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -611.181356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.181356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.303296 (E_RNA) where: Base-Base interactions energy: -444.443 where: short stacking energy: -177.867 Base-Backbone interact. energy: -0.043 local terms energy: -166.817848 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -50.156 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -594.890468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.890468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.118144 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.001 local terms energy: -164.491936 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -52.087 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: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -592.391037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.391037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.890820 (E_RNA) where: Base-Base interactions energy: -429.261 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.003 local terms energy: -163.626787 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -581.994746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.994746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.169091 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.007 local terms energy: -152.845705 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -49.554 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -582.225327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.225327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540490 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.003 local terms energy: -151.663949 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -51.634 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: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -564.214717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.214717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581056 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.003 local terms energy: -148.426923 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -565.437709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.437709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.911152 (E_RNA) where: Base-Base interactions energy: -412.687 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.003 local terms energy: -153.221143 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.277 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -562.494434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.763688 (E_RNA) where: Base-Base interactions energy: -417.723 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.003 local terms energy: -145.037471 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -51.197 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -550.015583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393111 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.402 local terms energy: -141.071422 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -609.958812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.958812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.132763 (E_RNA) where: Base-Base interactions energy: -445.920 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.001 local terms energy: -164.212460 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -611.234270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.234270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.464066 (E_RNA) where: Base-Base interactions energy: -441.414 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.001 local terms energy: -170.049343 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -601.215825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.215825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356622 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.003 local terms energy: -165.703580 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.544 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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -585.493205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.493205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.748870 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.163 local terms energy: -152.042892 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.513 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -584.752941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.752941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946477 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.001 local terms energy: -153.072403 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -576.201220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.949030 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.001 local terms energy: -157.080061 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -567.773202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873630 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.000 local terms energy: -142.783891 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -47.178 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: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -561.148254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.148254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441654 (E_RNA) where: Base-Base interactions energy: -416.774 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.165 local terms energy: -144.503216 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -48.237 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -552.162533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.162533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.647172 (E_RNA) where: Base-Base interactions energy: -402.176 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.002 local terms energy: -150.468582 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.024 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: 415 Temperature: 1.350000 Total energy: -545.065315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.372690 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.003 local terms energy: -141.361874 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -44.364 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: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -607.130765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.130765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289645 (E_RNA) where: Base-Base interactions energy: -448.234 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.001 local terms energy: -159.055057 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.451 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -601.729601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.729601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988209 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.001 local terms energy: -162.047378 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -593.682138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.682138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973581 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.010 local terms energy: -159.549802 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.348 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: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -590.842776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.842776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186494 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.212 local terms energy: -163.605596 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -587.098633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.098633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.322651 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.041 local terms energy: -157.152148 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -50.658 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: 416 Temperature: 1.150000 Total energy: -577.266227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.686069 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.003 local terms energy: -141.421316 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -47.889 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: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -581.088243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.088243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.411036 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.014 local terms energy: -156.013213 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.990 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -570.332946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.332946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.472352 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.003 local terms energy: -147.916568 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -48.966 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: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -556.989270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.989270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512281 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.158 local terms energy: -144.103543 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -534.033033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.033033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.492968 (E_RNA) where: Base-Base interactions energy: -408.152 where: short stacking energy: -157.871 Base-Backbone interact. energy: 0.879 local terms energy: -127.219666 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -47.742 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: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -608.014965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.014965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151517 (E_RNA) where: Base-Base interactions energy: -445.857 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.001 local terms energy: -162.293651 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -608.842924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.842924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.298618 (E_RNA) where: Base-Base interactions energy: -441.244 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.122 local terms energy: -167.932504 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -595.644830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.644830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129718 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.003 local terms energy: -160.253028 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.729 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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -592.928962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.329859 (E_RNA) where: Base-Base interactions energy: -425.023 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.004 local terms energy: -168.302851 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -49.538 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: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -579.341872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.341872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.526539 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -162.527 Base-Backbone interact. energy: 0.420 local terms energy: -154.216797 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.426 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: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -578.775758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.775758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.925953 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.016 local terms energy: -149.616494 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -567.477082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.477082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.766235 (E_RNA) where: Base-Base interactions energy: -419.123 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.003 local terms energy: -148.640213 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -47.492 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -560.562628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.562628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.841652 (E_RNA) where: Base-Base interactions energy: -416.541 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.042 local terms energy: -144.259120 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -48.637 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -559.140974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505109 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.579 local terms energy: -139.762003 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.841 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: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -545.714538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.714538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.972151 (E_RNA) where: Base-Base interactions energy: -409.729 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.002 local terms energy: -136.241409 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -47.407 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: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -606.691593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.691593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.940799 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -170.711 Base-Backbone interact. energy: 0.228 local terms energy: -168.739241 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.424 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -612.984485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.984485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.085452 (E_RNA) where: Base-Base interactions energy: -447.165 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.002 local terms energy: -165.919098 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.436 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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -594.426433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.711544 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.001 local terms energy: -161.162761 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -598.982429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.194024 (E_RNA) where: Base-Base interactions energy: -439.167 where: short stacking energy: -171.918 Base-Backbone interact. energy: -0.000 local terms energy: -160.027309 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.571 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -580.261044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.261044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468035 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.021 local terms energy: -160.387156 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -571.671467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.671467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.832212 (E_RNA) where: Base-Base interactions energy: -429.140 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.004 local terms energy: -143.671940 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.161 (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: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -563.122984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.122984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404691 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.240 local terms energy: -141.327674 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -46.291 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -549.847197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.847197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.278437 (E_RNA) where: Base-Base interactions energy: -415.402 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.003 local terms energy: -134.873178 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.917 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: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -559.987023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279954 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.026 local terms energy: -144.628720 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -50.103 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: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -530.208952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.208952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.964096 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.290 local terms energy: -127.041487 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -48.601 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -613.364362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.364362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.692058 (E_RNA) where: Base-Base interactions energy: -444.449 where: short stacking energy: -178.613 Base-Backbone interact. energy: -0.025 local terms energy: -169.217992 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.659 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: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -605.402302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.570121 (E_RNA) where: Base-Base interactions energy: -444.939 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.007 local terms energy: -160.623955 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -51.486 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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.931232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.071991 (E_RNA) where: Base-Base interactions energy: -433.208 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.001 local terms energy: -158.862980 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -52.144 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -584.101509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.101509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605347 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.003 local terms energy: -150.607445 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -595.420376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.502798 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.001 local terms energy: -156.223139 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.795 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: 419 Temperature: 1.150000 Total energy: -572.158090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.158090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.628427 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.005 local terms energy: -148.703903 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -561.825152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.825152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252738 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.001 local terms energy: -143.135576 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -558.548424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.548424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.017521 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.006 local terms energy: -148.241875 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -556.310297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.310297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.664564 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.002 local terms energy: -144.132915 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -502.294708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.294708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.742770 (E_RNA) where: Base-Base interactions energy: -383.152 where: short stacking energy: -139.835 Base-Backbone interact. energy: -0.004 local terms energy: -119.586946 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -47.425 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: 420 Temperature: 0.900000 Total energy: -604.551116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.551116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722447 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -174.523 Base-Backbone interact. energy: -0.001 local terms energy: -160.887008 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -603.062070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.062070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.503782 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.000 local terms energy: -168.689672 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -587.517014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.517014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680188 (E_RNA) where: Base-Base interactions energy: -441.369 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.022 local terms energy: -146.288966 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -49.044 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: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -595.142562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291571 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.042 local terms energy: -159.375678 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.808 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -586.117782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.117782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.583243 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.001 local terms energy: -157.329001 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -582.555987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.555987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.955219 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.001 local terms energy: -153.140462 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -557.372128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.372128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.770872 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.072 local terms energy: -137.778364 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.418 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -563.421654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.421654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.554586 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.004 local terms energy: -151.666762 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.217 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -552.005518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.005518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.403511 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.199 local terms energy: -139.336791 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.116 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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -544.157736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.157736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694477 (E_RNA) where: Base-Base interactions energy: -407.031 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.007 local terms energy: -137.655577 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.754 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: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -601.340408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602954 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.001 local terms energy: -159.487830 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.009 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -598.964945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.964945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.109417 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.018 local terms energy: -168.015915 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.135 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -597.776778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.776778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.956321 (E_RNA) where: Base-Base interactions energy: -433.835 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.290 local terms energy: -163.832104 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.595 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: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -594.243024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.243024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.322949 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.001 local terms energy: -168.209364 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -50.733 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: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -582.740158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.740158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.999038 (E_RNA) where: Base-Base interactions energy: -428.300 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.014 local terms energy: -154.685218 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -573.931390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.931390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.515134 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.000 local terms energy: -147.413399 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.076 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: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -573.772836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.772836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453289 (E_RNA) where: Base-Base interactions energy: -421.058 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.003 local terms energy: -153.635767 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -572.426909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.426909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.121366 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.284 local terms energy: -147.641051 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -560.327508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.327508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781642 (E_RNA) where: Base-Base interactions energy: -419.180 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.001 local terms energy: -141.600954 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -537.712102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.712102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.071573 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.722 local terms energy: -124.650254 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -609.776207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.776207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.018534 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -173.049 Base-Backbone interact. energy: -0.001 local terms energy: -165.794180 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -51.870 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: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -594.760240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.760240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053495 (E_RNA) where: Base-Base interactions energy: -434.759 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.000 local terms energy: -160.294566 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.552 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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -598.289788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488106 (E_RNA) where: Base-Base interactions energy: -442.636 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.041 local terms energy: -155.811344 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -587.672433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.848139 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.020 local terms energy: -158.553552 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -588.353935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.353935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.408686 (E_RNA) where: Base-Base interactions energy: -427.968 where: short stacking energy: -156.045 Base-Backbone interact. energy: 1.306 local terms energy: -161.746473 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -49.418 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: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -585.603431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.603431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402958 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.426 local terms energy: -161.072414 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -579.108979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.108979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174363 (E_RNA) where: Base-Base interactions energy: -435.077 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.005 local terms energy: -144.092105 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -49.848 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: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -569.762810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.015691 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.001 local terms energy: -154.476901 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -556.440841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.440841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.778705 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.004 local terms energy: -133.234145 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.822 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: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -544.548375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.094955 (E_RNA) where: Base-Base interactions energy: -404.994 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.005 local terms energy: -140.096542 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.859 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: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -609.929175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.929175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.086709 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.002 local terms energy: -167.926752 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -601.358971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.657867 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.442 local terms energy: -168.200100 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.885 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: 423 Temperature: 1.000000 Total energy: -597.441589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.441589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802099 (E_RNA) where: Base-Base interactions energy: -446.602 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.000 local terms energy: -151.199722 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -45.604 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: 423 Temperature: 1.050000 Total energy: -585.696846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.241053 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -161.840 Base-Backbone interact. energy: 0.134 local terms energy: -157.874359 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -579.524656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.524656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891985 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.001 local terms energy: -159.473692 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.367 (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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -578.483660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.483660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.656709 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.017 local terms energy: -151.442086 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -46.646 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -576.971336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.971336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236970 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.042 local terms energy: -147.928985 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.075 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: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -568.477537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.741913 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.162 local terms energy: -149.226436 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -554.489609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.489609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.881442 (E_RNA) where: Base-Base interactions energy: -424.758 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.213 local terms energy: -129.910514 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -48.004 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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -545.925804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666457 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.002 local terms energy: -128.888669 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -47.478 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -607.176788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.176788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.321708 (E_RNA) where: Base-Base interactions energy: -444.076 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.007 local terms energy: -163.238997 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -50.180 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -607.917299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.917299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.155440 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.002 local terms energy: -161.492019 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.905 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: 424 Temperature: 1.000000 Total energy: -592.015764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.015764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304855 (E_RNA) where: Base-Base interactions energy: -435.423 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.004 local terms energy: -156.878120 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -588.672739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.672739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263931 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.003 local terms energy: -161.551297 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.216 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: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -586.791440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.791440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038784 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.003 local terms energy: -157.082812 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -51.673 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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -575.909626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.909626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306901 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.211 local terms energy: -158.015686 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -586.765249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102502 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.001 local terms energy: -154.322145 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.337 (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: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -570.159286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.269399 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.001 local terms energy: -147.311531 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.185 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: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -565.925119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.925119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161037 (E_RNA) where: Base-Base interactions energy: -417.980 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.160 local terms energy: -148.020435 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.452 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -529.795158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.795158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801674 (E_RNA) where: Base-Base interactions energy: -399.222 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.004 local terms energy: -131.575561 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -43.185 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: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -611.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.537347 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.000 local terms energy: -170.916495 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -51.192 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -599.388325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.388325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741680 (E_RNA) where: Base-Base interactions energy: -443.141 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.002 local terms energy: -156.598272 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -589.791962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.791962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153174 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -156.958 Base-Backbone interact. energy: 0.210 local terms energy: -160.986051 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -50.397 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -593.623711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.874958 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.291 local terms energy: -151.758240 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -583.738723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.738723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952862 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.020 local terms energy: -152.934398 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -49.150 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: 425 Temperature: 1.150000 Total energy: -581.811602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.811602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.980109 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.290 local terms energy: -150.795298 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -581.392295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.392295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.634623 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.001 local terms energy: -151.530080 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.483 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -571.613886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.613886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860352 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.253 local terms energy: -153.655757 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -52.854 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -575.467420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327865 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.001 local terms energy: -157.762673 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -552.871199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.871199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272693 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.043 local terms energy: -148.456448 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -50.403 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -611.539785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.539785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.817696 (E_RNA) where: Base-Base interactions energy: -453.995 where: short stacking energy: -178.873 Base-Backbone interact. energy: -0.001 local terms energy: -157.822026 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -599.378535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.378535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622835 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.239 local terms energy: -157.103690 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -51.101 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -600.310334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.310334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820095 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.019 local terms energy: -160.850704 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.318 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: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -583.859407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.859407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194117 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.004 local terms energy: -157.434076 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -580.025025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.025025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.383901 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.025 local terms energy: -150.760288 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -578.113853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.113853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.922365 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.005 local terms energy: -152.398447 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -575.861198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.861198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.052333 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.002 local terms energy: -150.822079 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -561.437325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.437325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.635116 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.001 local terms energy: -140.872049 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -11.065 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -543.352185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.352185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.712963 (E_RNA) where: Base-Base interactions energy: -405.402 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.240 local terms energy: -138.071650 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -558.259269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.259269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.745562 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.001 local terms energy: -135.242716 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -621.761673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.761673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.872947 (E_RNA) where: Base-Base interactions energy: -449.265 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.001 local terms energy: -172.606814 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -603.962831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.962831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.542280 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -172.969 Base-Backbone interact. energy: -0.001 local terms energy: -159.505401 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -599.604571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772530 (E_RNA) where: Base-Base interactions energy: -435.581 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.057 local terms energy: -164.134069 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -51.148 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: 427 Temperature: 1.050000 Total energy: -598.896501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.111797 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.074 local terms energy: -162.018699 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -46.495 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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -591.526981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.526981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609532 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.001 local terms energy: -158.946592 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -49.793 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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -577.042519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.042519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.258681 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.158 local terms energy: -154.123096 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.225 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -573.354756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.802900 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.041 local terms energy: -159.395254 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -572.390748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.783469 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.001 local terms energy: -152.896916 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.828 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -555.248258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.248258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.537116 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.006 local terms energy: -141.049335 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -48.146 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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -544.641688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.641688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.292531 (E_RNA) where: Base-Base interactions energy: -400.746 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.001 local terms energy: -144.545952 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -613.673870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.673870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.986917 (E_RNA) where: Base-Base interactions energy: -447.397 where: short stacking energy: -175.231 Base-Backbone interact. energy: -0.001 local terms energy: -166.589455 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -602.033396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.033396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274898 (E_RNA) where: Base-Base interactions energy: -448.998 where: short stacking energy: -171.013 Base-Backbone interact. energy: -0.001 local terms energy: -153.276262 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -50.858 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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -596.038114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.289024 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.005 local terms energy: -155.824297 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -591.055116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234119 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.004 local terms energy: -160.939162 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -581.216773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.216773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759216 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.074 local terms energy: -157.496581 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.738 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: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -586.254761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.254761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.540497 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.001 local terms energy: -155.467633 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -50.891 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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -576.567376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.007436 (E_RNA) where: Base-Base interactions energy: -422.554 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.003 local terms energy: -154.450008 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -49.589 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -558.053410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.053410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.450996 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.005 local terms energy: -144.374573 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -48.493 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: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -571.305790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.305790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571458 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.156 local terms energy: -150.125383 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -47.068 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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -555.056562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.056562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.662853 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.002 local terms energy: -141.070008 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -49.778 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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -611.371356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.420243 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.003 local terms energy: -168.081380 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -605.166725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.166725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.534080 (E_RNA) where: Base-Base interactions energy: -447.545 where: short stacking energy: -175.516 Base-Backbone interact. energy: -0.001 local terms energy: -157.988832 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -593.730474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.851131 (E_RNA) where: Base-Base interactions energy: -441.530 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.001 local terms energy: -152.320388 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.248 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -602.542471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.993154 (E_RNA) where: Base-Base interactions energy: -443.036 where: short stacking energy: -173.826 Base-Backbone interact. energy: -0.000 local terms energy: -159.956801 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -575.963334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178356 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.002 local terms energy: -154.221356 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -20.767 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: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -582.417444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.417444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.637677 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.001 local terms energy: -156.525276 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.745 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -561.664615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.215633 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.015 local terms energy: -148.814252 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -51.217 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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -558.492014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.762090 (E_RNA) where: Base-Base interactions energy: -410.364 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.001 local terms energy: -148.397309 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.216 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: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -569.578674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.013222 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.381 local terms energy: -137.555395 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.888 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: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -552.104208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.104208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.460372 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.001 local terms energy: -142.108057 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -614.359786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.359786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.817968 (E_RNA) where: Base-Base interactions energy: -444.843 where: short stacking energy: -179.357 Base-Backbone interact. energy: -0.001 local terms energy: -170.150194 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -605.431147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.431147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.501419 (E_RNA) where: Base-Base interactions energy: -444.136 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.002 local terms energy: -161.363337 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -600.499674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.499674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721678 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.001 local terms energy: -164.248129 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -50.068 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: 430 Temperature: 1.050000 Total energy: -602.510475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.510475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663980 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.001 local terms energy: -164.503171 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -51.593 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: 430 Temperature: 1.100000 Total energy: -591.544840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.544840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.613714 (E_RNA) where: Base-Base interactions energy: -422.274 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.229 local terms energy: -169.323756 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -588.805394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.159755 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.001 local terms energy: -163.953040 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.541 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: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -570.530434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.530434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025388 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.001 local terms energy: -146.123134 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -570.825559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.825559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.147719 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.001 local terms energy: -140.524739 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -47.223 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: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -561.697431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.907312 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.000 local terms energy: -152.773316 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -49.029 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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -562.208644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.208644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.361812 (E_RNA) where: Base-Base interactions energy: -418.973 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.124 local terms energy: -143.356641 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -608.660408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.660408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.947794 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.001 local terms energy: -174.931082 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -609.237832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.237832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.537119 (E_RNA) where: Base-Base interactions energy: -445.579 where: short stacking energy: -175.176 Base-Backbone interact. energy: -0.001 local terms energy: -163.957087 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.327 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: 431 Temperature: 1.000000 Total energy: -600.643921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972758 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.000 local terms energy: -167.275773 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -49.867 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: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -587.605187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.605187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987954 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.017 local terms energy: -164.203895 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -581.262646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.262646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.623418 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.076 local terms energy: -157.333034 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -579.318763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.318763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.560722 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.000 local terms energy: -149.327737 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -46.507 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: 431 Temperature: 1.200000 Total energy: -574.183413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.183413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634485 (E_RNA) where: Base-Base interactions energy: -421.111 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.002 local terms energy: -153.521662 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -47.362 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: 431 Temperature: 1.250000 Total energy: -560.294420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.294420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.490555 (E_RNA) where: Base-Base interactions energy: -413.644 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.487 local terms energy: -146.359510 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -46.813 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: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -561.984496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.984496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.277032 (E_RNA) where: Base-Base interactions energy: -411.890 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.047 local terms energy: -150.339631 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -48.523 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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -536.443269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.443269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.876462 (E_RNA) where: Base-Base interactions energy: -401.886 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.006 local terms energy: -134.984220 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -49.718 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -607.983379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378646 (E_RNA) where: Base-Base interactions energy: -435.197 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.000 local terms energy: -174.292714 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -610.158523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.158523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.319745 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.001 local terms energy: -166.237970 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -590.583815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.583815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.040757 (E_RNA) where: Base-Base interactions energy: -432.676 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.001 local terms energy: -158.363704 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -581.881512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.881512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326778 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.001 local terms energy: -155.642633 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.498 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: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -576.616709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.616709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050350 (E_RNA) where: Base-Base interactions energy: -430.216 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.157 local terms energy: -146.676638 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -47.726 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: 432 Temperature: 1.150000 Total energy: -584.473350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.473350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.058574 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.041 local terms energy: -166.240089 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.672 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: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -577.340967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.340967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.446010 (E_RNA) where: Base-Base interactions energy: -416.145 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.000 local terms energy: -161.300614 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.172 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: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -551.945234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.945234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118194 (E_RNA) where: Base-Base interactions energy: -412.603 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.209 local terms energy: -139.306467 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -550.107509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.107509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.639160 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.156 local terms energy: -144.371446 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -47.065 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -545.835464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.835464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.147586 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.005 local terms energy: -131.379391 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.785 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -607.983924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.373817 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.003 local terms energy: -169.300849 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -600.547313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.547313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.699525 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -176.200 Base-Backbone interact. energy: -0.001 local terms energy: -157.324791 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.420 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: 433 Temperature: 1.000000 Total energy: -597.889028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.246015 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.001 local terms energy: -160.536680 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.839 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -587.774132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.774132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104488 (E_RNA) where: Base-Base interactions energy: -427.981 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.001 local terms energy: -160.123019 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -585.321650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.400195 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.000 local terms energy: -148.122689 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -581.715401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.715401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.865768 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.003 local terms energy: -151.504843 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.327 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -587.031799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.410443 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.002 local terms energy: -157.771770 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -560.171273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406048 (E_RNA) where: Base-Base interactions energy: -417.214 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.002 local terms energy: -143.189440 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -48.646 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: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -547.689823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.689823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.425183 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.004 local terms energy: -131.232175 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -542.273916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.273916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.770022 (E_RNA) where: Base-Base interactions energy: -405.289 where: short stacking energy: -151.955 Base-Backbone interact. energy: 0.725 local terms energy: -138.206000 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.501 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: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.650864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.650864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.928288 (E_RNA) where: Base-Base interactions energy: -447.146 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.239 local terms energy: -157.543909 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -602.829001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.899845 (E_RNA) where: Base-Base interactions energy: -442.328 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.000 local terms energy: -160.571413 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -52.930 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: 434 Temperature: 1.000000 Total energy: -595.501541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.501541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.759682 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.000 local terms energy: -158.048325 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -48.099 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -595.448216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.448216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.725893 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.175 local terms energy: -155.965194 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -576.823034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.933556 (E_RNA) where: Base-Base interactions energy: -437.074 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.002 local terms energy: -139.857571 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -46.763 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: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -579.696780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.696780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058628 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.000 local terms energy: -152.156386 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.750 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -564.929760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807115 (E_RNA) where: Base-Base interactions energy: -412.926 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.037 local terms energy: -152.843456 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -580.324578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.324578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.611805 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.003 local terms energy: -156.855588 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.700 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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -548.292244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802102 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.002 local terms energy: -133.681624 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -49.332 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: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -548.339315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.339315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606705 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.002 local terms energy: -138.708734 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -46.692 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: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -611.337260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.337260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.339089 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.000 local terms energy: -166.546512 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -600.432569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.432569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.445126 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.001 local terms energy: -158.701351 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.962 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: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -590.089225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.204465 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.003 local terms energy: -156.155200 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.866 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -582.384932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.384932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529728 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -165.322 Base-Backbone interact. energy: 0.389 local terms energy: -157.084536 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -50.472 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: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -573.584972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.584972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.844506 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.246 local terms energy: -142.563976 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -47.112 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: 435 Temperature: 1.150000 Total energy: -584.353557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572998 (E_RNA) where: Base-Base interactions energy: -432.635 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.003 local terms energy: -151.934887 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.590 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -574.993991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.993991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.277122 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.001 local terms energy: -145.584194 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -47.822 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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -565.418052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.418052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.762786 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.001 local terms energy: -140.628587 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -544.810394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.810394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.776373 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.001 local terms energy: -136.011312 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -542.056001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.056001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.389023 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.007 local terms energy: -132.444004 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -46.783 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -608.756800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.756800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.893874 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.001 local terms energy: -166.467660 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -605.997965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.997965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.016832 (E_RNA) where: Base-Base interactions energy: -440.536 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.001 local terms energy: -165.479498 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.756 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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -595.040455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.040455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.349431 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.008 local terms energy: -156.534517 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.406 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: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -585.112226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.112226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494718 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.008 local terms energy: -157.221457 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -586.387468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.387468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.754952 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.008 local terms energy: -162.105983 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -50.673 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: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -571.178621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.178621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.729076 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.001 local terms energy: -149.841514 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -564.886597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.886597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.129664 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.003 local terms energy: -146.273330 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -566.624597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.624597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.630754 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.003 local terms energy: -146.755338 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -48.839 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -550.815447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.815447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.123180 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.001 local terms energy: -151.336014 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -48.316 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: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -541.701643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.701643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.229991 (E_RNA) where: Base-Base interactions energy: -401.763 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.611 local terms energy: -139.855250 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -45.875 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -610.372223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.372223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.618071 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -174.597 Base-Backbone interact. energy: -0.125 local terms energy: -168.917130 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -51.016 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -595.677132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.677132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.947324 (E_RNA) where: Base-Base interactions energy: -449.886 where: short stacking energy: -177.487 Base-Backbone interact. energy: -0.011 local terms energy: -146.254746 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -594.021437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.021437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.582185 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.002 local terms energy: -162.108819 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -605.739079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.739079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.983165 (E_RNA) where: Base-Base interactions energy: -440.712 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.009 local terms energy: -165.262490 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -581.131818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.647814 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.001 local terms energy: -150.637049 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -584.733940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.733940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143006 (E_RNA) where: Base-Base interactions energy: -434.706 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.003 local terms energy: -150.433954 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -563.737324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.737324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.039087 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.002 local terms energy: -144.847124 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -44.872 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -557.611138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.611138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.859062 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.009 local terms energy: -136.689417 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -563.001926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124995 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -168.997 Base-Backbone interact. energy: 0.850 local terms energy: -144.099794 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -49.190 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -548.995102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.995102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.379648 (E_RNA) where: Base-Base interactions energy: -412.987 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.033 local terms energy: -137.359415 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 1.385 (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: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -603.931898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.931898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.069890 (E_RNA) where: Base-Base interactions energy: -440.555 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.001 local terms energy: -163.514143 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -598.897542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.897542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.225225 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.294 local terms energy: -165.128245 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -601.912930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.912930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.473269 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -173.518 Base-Backbone interact. energy: -0.075 local terms energy: -160.249263 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -51.697 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -592.108652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.108652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274266 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.001 local terms energy: -153.355552 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -575.556696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.556696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.799206 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.001 local terms energy: -149.978089 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -45.753 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -572.657802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.657802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.800455 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.002 local terms energy: -146.679203 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -49.689 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: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -563.372847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.372847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941448 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.009 local terms energy: -139.539740 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -554.939117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.939117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.402735 (E_RNA) where: Base-Base interactions energy: -418.161 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.001 local terms energy: -137.240816 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -549.759588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.776125 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.024 local terms energy: -133.482318 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -551.173381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.173381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634436 (E_RNA) where: Base-Base interactions energy: -406.849 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.006 local terms energy: -144.779342 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -50.486 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -610.358466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.358466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.542362 (E_RNA) where: Base-Base interactions energy: -451.413 where: short stacking energy: -174.546 Base-Backbone interact. energy: -0.001 local terms energy: -160.139813 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -603.190594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.190594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.424636 (E_RNA) where: Base-Base interactions energy: -441.479 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.001 local terms energy: -161.944882 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -48.728 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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -593.555153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.555153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936466 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.178 local terms energy: -160.148330 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -592.727323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.966236 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.004 local terms energy: -156.033471 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -592.875170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.319880 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.394 local terms energy: -160.384222 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -48.575 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -559.946026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.946026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.119184 (E_RNA) where: Base-Base interactions energy: -420.507 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.002 local terms energy: -139.609665 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -48.235 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: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -568.752675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.752675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.926697 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.002 local terms energy: -140.022646 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.329 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -546.445983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.445983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.215257 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.314 local terms energy: -139.051071 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -552.573861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.573861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.805227 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.696 local terms energy: -144.333418 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -547.427304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.427304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.999369 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.003 local terms energy: -138.693156 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -48.305 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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -618.788835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.788835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.005427 (E_RNA) where: Base-Base interactions energy: -445.774 where: short stacking energy: -175.432 Base-Backbone interact. energy: -0.241 local terms energy: -172.990217 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -52.072 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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -601.101592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.139982 (E_RNA) where: Base-Base interactions energy: -447.364 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.010 local terms energy: -155.052115 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -604.035675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104648 (E_RNA) where: Base-Base interactions energy: -442.432 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.005 local terms energy: -161.667971 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.468 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: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -587.463441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.463441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.820341 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.001 local terms energy: -159.398118 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.424 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -583.262081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.262081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.671651 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.041 local terms energy: -150.213180 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -583.058222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.058222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285908 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.000 local terms energy: -153.657608 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.367 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: 440 Temperature: 1.200000 Total energy: -558.581127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.581127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984558 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.028 local terms energy: -140.349498 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -45.644 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -560.132301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.132301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384284 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.002 local terms energy: -139.571423 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -48.452 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -552.937313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.937313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489348 (E_RNA) where: Base-Base interactions energy: -408.010 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.282 local terms energy: -145.890372 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -555.231183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.810810 (E_RNA) where: Base-Base interactions energy: -417.545 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.004 local terms energy: -138.261122 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -49.764 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: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -614.309468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.309468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.582202 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.003 local terms energy: -179.149561 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -50.971 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: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -610.687425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.687425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.066729 (E_RNA) where: Base-Base interactions energy: -451.522 where: short stacking energy: -176.800 Base-Backbone interact. energy: -0.001 local terms energy: -159.937304 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -52.813 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -597.958155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.229988 (E_RNA) where: Base-Base interactions energy: -446.671 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.001 local terms energy: -151.558138 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -592.521532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.521532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.768143 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.239 local terms energy: -152.368850 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.772 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -578.065336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.065336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.859053 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.004 local terms energy: -153.227691 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -573.374783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.374783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.755419 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.235 local terms energy: -154.719726 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -46.932 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: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -579.582420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.582420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.937215 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.122 local terms energy: -159.159899 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -45.842 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -548.007288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.007288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.720974 (E_RNA) where: Base-Base interactions energy: -407.118 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.003 local terms energy: -141.600918 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -562.421686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.421686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.827825 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.023 local terms energy: -146.298783 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -567.851404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.851404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462615 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.285 local terms energy: -145.731622 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -51.198 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -609.119733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.119733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.475534 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.002 local terms energy: -164.745294 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -602.905601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.905601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090066 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.002 local terms energy: -155.401735 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -597.053950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.053950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177875 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.247 local terms energy: -159.964821 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -586.906225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.906225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.008865 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.002 local terms energy: -156.817181 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -587.979687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.979687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.226787 (E_RNA) where: Base-Base interactions energy: -430.653 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.034 local terms energy: -157.539795 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -46.543 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -577.288999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.340133 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.290 local terms energy: -153.775184 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -49.240 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: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -567.790979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.790979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.110457 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.023 local terms energy: -148.831790 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -570.160233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.639086 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.007 local terms energy: -147.286871 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -49.007 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: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -548.351464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.351464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.692916 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.006 local terms energy: -139.106980 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -557.199767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.199767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507056 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.028 local terms energy: -151.138243 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -49.084 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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -611.911306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.911306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.179384 (E_RNA) where: Base-Base interactions energy: -443.529 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.001 local terms energy: -168.648936 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -600.722436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.722436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.950921 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.881 local terms energy: -161.934676 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -610.123079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.123079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.259394 (E_RNA) where: Base-Base interactions energy: -443.436 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.004 local terms energy: -166.819590 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -52.770 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -580.002188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.002188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389464 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.015 local terms energy: -152.955053 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -46.097 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -582.896290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.969015 (E_RNA) where: Base-Base interactions energy: -429.231 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.183 local terms energy: -153.554710 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -49.117 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: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -578.756297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.756297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.876341 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.001 local terms energy: -162.833415 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -573.680313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.058496 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.137 local terms energy: -161.915036 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.074 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: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -562.422150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.729744 (E_RNA) where: Base-Base interactions energy: -420.295 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.005 local terms energy: -142.430008 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -49.345 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -536.260669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.260669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070108 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.050 local terms energy: -125.484831 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -547.556656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.556656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.426536 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.004 local terms energy: -132.723624 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -609.816939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.816939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.051953 (E_RNA) where: Base-Base interactions energy: -443.360 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.002 local terms energy: -166.689542 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -605.953649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.136816 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -176.017 Base-Backbone interact. energy: -0.001 local terms energy: -159.503602 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -598.028594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.028594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.198437 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.004 local terms energy: -164.659498 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.144 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: 444 Temperature: 1.050000 Total energy: -594.779003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.779003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952883 (E_RNA) where: Base-Base interactions energy: -438.070 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.041 local terms energy: -156.841164 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.465 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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -589.059084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.059084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.237786 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.001 local terms energy: -161.608532 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -577.405894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.405894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570243 (E_RNA) where: Base-Base interactions energy: -417.541 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.002 local terms energy: -160.027231 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -50.660 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: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -587.456579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.456579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.000955 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.042 local terms energy: -157.534287 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -560.340111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.340111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.714211 (E_RNA) where: Base-Base interactions energy: -431.105 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.001 local terms energy: -129.608330 where: bonds (distance) C4'-P energy: -8.855 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.591 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: 444 Temperature: 1.300000 Total energy: -554.561317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.561317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.835543 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.009 local terms energy: -144.793141 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.027 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: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -542.576413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.576413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.870686 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.578 local terms energy: -138.951755 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -617.653923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.653923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.706703 (E_RNA) where: Base-Base interactions energy: -448.018 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.001 local terms energy: -169.688123 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.129 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: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -604.870640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.870640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108696 (E_RNA) where: Base-Base interactions energy: -442.009 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.001 local terms energy: -163.098690 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -48.501 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: 445 Temperature: 1.000000 Total energy: -601.490515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.490515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.702049 (E_RNA) where: Base-Base interactions energy: -443.679 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.025 local terms energy: -157.998005 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -50.993 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -595.399738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890056 (E_RNA) where: Base-Base interactions energy: -439.252 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.242 local terms energy: -156.396449 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -50.926 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: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -572.643567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.040137 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.001 local terms energy: -141.395810 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -573.605673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795287 (E_RNA) where: Base-Base interactions energy: -416.153 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.001 local terms energy: -157.641403 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.286 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -569.107935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.288006 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.310 local terms energy: -151.674442 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.753 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -565.469375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.155956 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.016 local terms energy: -159.095049 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -49.155 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: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -562.552318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.552318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152639 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.488 local terms energy: -141.974217 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.392 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: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -549.089010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.089010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.540610 (E_RNA) where: Base-Base interactions energy: -409.516 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.043 local terms energy: -142.505998 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -616.967470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.967470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.065967 (E_RNA) where: Base-Base interactions energy: -458.837 where: short stacking energy: -179.281 Base-Backbone interact. energy: -0.001 local terms energy: -158.228037 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -605.428872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.428872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567898 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.000 local terms energy: -167.297055 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -52.104 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -595.141789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.141789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261505 (E_RNA) where: Base-Base interactions energy: -445.563 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.002 local terms energy: -149.697424 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.863 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: 446 Temperature: 1.050000 Total energy: -587.055609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.922843 (E_RNA) where: Base-Base interactions energy: -429.963 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.002 local terms energy: -157.957820 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -47.581 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: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -583.946872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.946872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127807 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.030 local terms energy: -152.192180 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.906 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: 446 Temperature: 1.150000 Total energy: -562.574529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.574529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.870528 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.002 local terms energy: -131.636978 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -574.221993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.706381 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.054 local terms energy: -144.704074 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -552.962334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.962334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148529 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.001 local terms energy: -137.830603 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.256 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -566.816375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.816375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.469243 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.019 local terms energy: -150.810871 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -49.678 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: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -548.205679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.205679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341303 (E_RNA) where: Base-Base interactions energy: -410.227 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.002 local terms energy: -138.111930 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -49.300 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: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -612.836008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.836008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.175298 (E_RNA) where: Base-Base interactions energy: -440.851 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.000 local terms energy: -172.324115 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.626 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: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -606.689454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.689454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.777621 (E_RNA) where: Base-Base interactions energy: -451.753 where: short stacking energy: -176.095 Base-Backbone interact. energy: -0.000 local terms energy: -155.024164 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.431 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -595.826762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044767 (E_RNA) where: Base-Base interactions energy: -436.355 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.001 local terms energy: -159.688268 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.755 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: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -589.642269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.642269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.774684 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.005 local terms energy: -158.669854 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -589.514603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.514603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.789663 (E_RNA) where: Base-Base interactions energy: -432.514 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.001 local terms energy: -157.273953 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -50.391 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: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -576.772238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.140887 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.004 local terms energy: -153.079322 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.289 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -556.036755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537412 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.590 local terms energy: -154.385019 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.761 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: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -558.168583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.168583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.435621 (E_RNA) where: Base-Base interactions energy: -415.851 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.047 local terms energy: -142.538023 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -549.753721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.753721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.805165 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.002 local terms energy: -134.336599 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -48.226 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: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -555.489334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.489334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886618 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.310 local terms energy: -146.428404 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.131 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: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -614.792294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.792294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.899995 (E_RNA) where: Base-Base interactions energy: -443.599 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.000 local terms energy: -171.300534 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -601.919270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.175855 (E_RNA) where: Base-Base interactions energy: -446.805 where: short stacking energy: -172.207 Base-Backbone interact. energy: -0.000 local terms energy: -155.370738 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -49.694 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: 448 Temperature: 1.000000 Total energy: -602.156411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.156411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449864 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.005 local terms energy: -161.736603 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -583.038593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.038593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.419960 (E_RNA) where: Base-Base interactions energy: -441.497 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.000 local terms energy: -141.922333 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -48.112 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: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -588.187814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.187814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328064 (E_RNA) where: Base-Base interactions energy: -444.375 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.005 local terms energy: -144.192396 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -590.695894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.695894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.921230 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.002 local terms energy: -162.012729 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.189 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: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -564.162374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.162374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.474078 (E_RNA) where: Base-Base interactions energy: -410.394 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.008 local terms energy: -154.072551 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.265 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: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -547.385895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.385895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.022061 (E_RNA) where: Base-Base interactions energy: -402.287 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.012 local terms energy: -145.723024 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -562.966235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.966235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587488 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.002 local terms energy: -147.455282 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -46.488 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -544.447167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.447167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.965576 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.003 local terms energy: -140.500622 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -47.568 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: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -613.389901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.389901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.538552 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.000 local terms energy: -172.007371 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -52.603 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -597.500182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.500182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731184 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -171.954 Base-Backbone interact. energy: -0.013 local terms energy: -160.154135 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -593.944690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395366 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.157 local terms energy: -160.135788 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.726 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: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -583.767200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.767200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.193110 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.131 local terms energy: -153.900031 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -598.333561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.438135 (E_RNA) where: Base-Base interactions energy: -449.585 where: short stacking energy: -174.530 Base-Backbone interact. energy: -0.008 local terms energy: -149.904449 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -582.256111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.256111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662701 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.012 local terms energy: -157.005422 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -560.526931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.526931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849034 (E_RNA) where: Base-Base interactions energy: -420.288 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.030 local terms energy: -140.531206 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -46.291 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: 449 Temperature: 1.250000 Total energy: -550.926420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.926420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.129745 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.001 local terms energy: -135.168474 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -44.369 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: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -538.626304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.626304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.256542 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.001 local terms energy: -139.045949 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -544.687791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.687791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121904 (E_RNA) where: Base-Base interactions energy: -407.402 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.004 local terms energy: -137.716117 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -47.004 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: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -601.455700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.455700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.978301 (E_RNA) where: Base-Base interactions energy: -438.592 where: short stacking energy: -172.306 Base-Backbone interact. energy: -0.005 local terms energy: -163.381517 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -615.538756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.538756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.057720 (E_RNA) where: Base-Base interactions energy: -441.967 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.000 local terms energy: -174.090171 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -53.350 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: 450 Temperature: 1.000000 Total energy: -603.493521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.762412 (E_RNA) where: Base-Base interactions energy: -433.882 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.001 local terms energy: -169.879723 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -51.818 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: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -600.226778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.226778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327622 (E_RNA) where: Base-Base interactions energy: -437.521 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.009 local terms energy: -162.796849 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.131 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: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -575.688531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.688531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021671 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.012 local terms energy: -157.400054 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -580.315289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.315289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.430945 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.001 local terms energy: -144.726648 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -47.486 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: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -566.336593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.336593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793670 (E_RNA) where: Base-Base interactions energy: -419.021 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.004 local terms energy: -147.769163 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -558.430818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.430818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.830751 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.071 local terms energy: -132.347748 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -48.141 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -558.711534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.711534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.170966 (E_RNA) where: Base-Base interactions energy: -420.527 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.002 local terms energy: -138.642364 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -50.758 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: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -541.968728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.499328 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.009 local terms energy: -129.384296 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -603.685645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.685645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872067 (E_RNA) where: Base-Base interactions energy: -449.194 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.001 local terms energy: -154.677325 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -597.187629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.258779 (E_RNA) where: Base-Base interactions energy: -435.359 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.001 local terms energy: -161.899343 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.295 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: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -601.610377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.610377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.673473 (E_RNA) where: Base-Base interactions energy: -440.625 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.001 local terms energy: -161.047444 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -50.789 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -575.755275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.564223 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.001 local terms energy: -157.803924 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -578.811662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.811662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048682 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.001 local terms energy: -149.673555 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -46.734 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: 451 Temperature: 1.150000 Total energy: -570.403989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.403989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711585 (E_RNA) where: Base-Base interactions energy: -424.828 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.000 local terms energy: -145.883063 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -566.313175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.313175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.530609 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.008 local terms energy: -144.969013 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -557.968715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.968715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.285553 (E_RNA) where: Base-Base interactions energy: -407.563 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.010 local terms energy: -150.713276 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -46.583 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -559.091288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.091288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.314620 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.128 local terms energy: -148.221090 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -48.284 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: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -541.795107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.795107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.713137 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.010 local terms energy: -133.204830 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -48.289 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -610.408782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.408782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.562863 (E_RNA) where: Base-Base interactions energy: -440.898 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.001 local terms energy: -169.664449 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -599.392745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.392745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.515879 (E_RNA) where: Base-Base interactions energy: -443.554 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.000 local terms energy: -155.961158 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -50.847 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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -598.945523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.945523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.232738 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.041 local terms energy: -157.865104 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -48.936 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -588.697093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.697093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.747902 (E_RNA) where: Base-Base interactions energy: -435.155 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.001 local terms energy: -153.591827 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.175 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: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -585.034670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.136834 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.000 local terms energy: -158.309284 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -49.329 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -568.812744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.812744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.247814 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.003 local terms energy: -149.403594 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -570.775504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.775504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.142260 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.134 local terms energy: -151.624590 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.505 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -568.824802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.084728 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.004 local terms energy: -149.968403 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -553.795747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.795747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.971848 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.005 local terms energy: -138.178848 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.304 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -550.256010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.256010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.909988 (E_RNA) where: Base-Base interactions energy: -397.941 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.004 local terms energy: -152.965260 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -47.135 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: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -608.475005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.475005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.571609 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.004 local terms energy: -170.686964 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.217 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: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -614.383267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.383267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.601262 (E_RNA) where: Base-Base interactions energy: -446.997 where: short stacking energy: -173.042 Base-Backbone interact. energy: -0.001 local terms energy: -167.603876 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -52.213 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: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -594.577805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.737629 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -170.448 Base-Backbone interact. energy: 0.167 local terms energy: -156.872900 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -595.033350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.033350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.345335 (E_RNA) where: Base-Base interactions energy: -441.009 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.002 local terms energy: -155.692287 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -574.027126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.027126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.198956 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.000 local terms energy: -157.691614 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.527 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: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -583.539149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.539149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917357 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.123 local terms energy: -156.397994 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -566.593820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.851232 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.004 local terms energy: -144.316066 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -572.362127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.362127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.637463 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -163.362 Base-Backbone interact. energy: 1.452 local terms energy: -148.199508 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -565.950464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.950464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.632169 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.018 local terms energy: -149.374781 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.875 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: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -532.364971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.364971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.824152 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -146.861 Base-Backbone interact. energy: -0.167 local terms energy: -131.025886 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -45.613 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: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -613.406660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.406660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.606125 (E_RNA) where: Base-Base interactions energy: -444.137 where: short stacking energy: -176.465 Base-Backbone interact. energy: -0.000 local terms energy: -169.468420 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -51.496 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: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -598.168888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.168888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.606609 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.125 local terms energy: -163.562561 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.742 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -597.395368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.395368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.429400 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.001 local terms energy: -165.745069 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -47.599 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -593.180607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.180607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.445336 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.123 local terms energy: -158.770321 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.482 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: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -589.759304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.759304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011820 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.004 local terms energy: -163.853986 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -585.303486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326196 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.017 local terms energy: -158.317782 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -51.155 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: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -572.027326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391079 (E_RNA) where: Base-Base interactions energy: -426.891 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.123 local terms energy: -146.377204 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -572.518884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.518884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804104 (E_RNA) where: Base-Base interactions energy: -424.195 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.573 local terms energy: -148.036192 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -48.617 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -556.388546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.388546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.191138 (E_RNA) where: Base-Base interactions energy: -404.912 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.000 local terms energy: -152.278781 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -527.141975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.141975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.069087 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.016 local terms energy: -137.557499 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -608.471912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.471912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.903401 (E_RNA) where: Base-Base interactions energy: -444.171 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.002 local terms energy: -164.730647 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.010 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: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -606.674846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.674846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.729705 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -169.919 Base-Backbone interact. energy: 1.662 local terms energy: -163.644769 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -52.169 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: 455 Temperature: 1.000000 Total energy: -587.414643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.414643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.707778 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.047 local terms energy: -150.446181 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -592.138400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.138400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.206961 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.420 local terms energy: -161.899671 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -51.539 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: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -590.997031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.997031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147722 (E_RNA) where: Base-Base interactions energy: -427.881 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.030 local terms energy: -163.236709 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.555 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: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -568.625503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794082 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.632 local terms energy: -145.688793 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -558.668525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.668525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988507 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.406 local terms energy: -140.213392 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -573.212416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.212416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.689462 (E_RNA) where: Base-Base interactions energy: -425.328 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.003 local terms energy: -148.357998 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -551.159420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.159420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.412367 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.314 local terms energy: -139.664636 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -47.588 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -545.450420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.450420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.169451 (E_RNA) where: Base-Base interactions energy: -410.471 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.010 local terms energy: -135.794899 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -602.599052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.599052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.807898 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.041 local terms energy: -160.735901 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -607.057818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.057818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.418272 (E_RNA) where: Base-Base interactions energy: -443.465 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.001 local terms energy: -163.951687 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.399 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: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -608.321770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.529107 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.335 local terms energy: -165.594443 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -583.576628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.576628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.993165 (E_RNA) where: Base-Base interactions energy: -426.091 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.023 local terms energy: -157.879299 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -584.042820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.042820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.339860 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.012 local terms energy: -143.929806 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -556.417180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.417180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.805849 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.003 local terms energy: -137.190352 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -573.180938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.180938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328601 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -163.872 Base-Backbone interact. energy: 0.317 local terms energy: -146.792434 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.715 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: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -549.884454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.884454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.191225 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.282 local terms energy: -147.301485 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -558.406043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.538061 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.014 local terms energy: -138.646181 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -553.109250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.109250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.617264 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.004 local terms energy: -138.582973 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -599.981947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.981947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.067849 (E_RNA) where: Base-Base interactions energy: -443.874 where: short stacking energy: -175.565 Base-Backbone interact. energy: -0.017 local terms energy: -156.176884 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -597.595289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.595289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.146070 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.001 local terms energy: -165.763349 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -592.028428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.028428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.093210 (E_RNA) where: Base-Base interactions energy: -434.081 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.084 local terms energy: -157.928593 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -585.832635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.832635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.025125 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.001 local terms energy: -153.790721 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -584.863464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.863464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.248665 (E_RNA) where: Base-Base interactions energy: -429.477 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.001 local terms energy: -155.770607 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -546.106492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.106492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.876157 (E_RNA) where: Base-Base interactions energy: -406.674 where: short stacking energy: -151.654 Base-Backbone interact. energy: -1.109 local terms energy: -139.093405 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -569.932473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.932473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242683 (E_RNA) where: Base-Base interactions energy: -410.322 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.001 local terms energy: -159.919819 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.217 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: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -561.097468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.097468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.396714 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.002 local terms energy: -142.531799 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -48.304 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: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -553.894481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.894481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.541018 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.221 local terms energy: -145.633052 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -49.464 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -542.544943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.774857 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.036 local terms energy: -137.327229 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -50.426 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: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -611.314941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.314941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.509587 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.005 local terms energy: -166.740459 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -598.028836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.028836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.254317 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.000 local terms energy: -158.814407 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -596.057576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.057576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.331610 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -161.258 Base-Backbone interact. energy: 0.333 local terms energy: -168.990166 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -588.125430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.125430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.435360 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.001 local terms energy: -155.546375 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -48.683 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: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -583.827423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.827423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914020 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.003 local terms energy: -152.064821 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -569.382244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.382244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.991698 (E_RNA) where: Base-Base interactions energy: -418.318 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.008 local terms energy: -151.665656 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -581.785543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935781 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.001 local terms energy: -143.285253 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -51.838 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: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -567.759190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.015896 (E_RNA) where: Base-Base interactions energy: -422.276 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.007 local terms energy: -145.733704 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -49.942 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: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -562.642279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.642279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.836884 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.000 local terms energy: -143.408001 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -559.655379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.655379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.014843 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.004 local terms energy: -141.788131 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -604.477727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.477727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.621329 (E_RNA) where: Base-Base interactions energy: -445.999 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.001 local terms energy: -158.620570 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -602.310995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.310995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515037 (E_RNA) where: Base-Base interactions energy: -439.683 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.004 local terms energy: -162.827915 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -51.373 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -588.385017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.385017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922239 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.001 local terms energy: -153.911048 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.466 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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -588.786963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.981561 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.002 local terms energy: -158.337651 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.465 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: 459 Temperature: 1.100000 Total energy: -587.000606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.000606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.164416 (E_RNA) where: Base-Base interactions energy: -441.211 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.044 local terms energy: -145.909576 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -49.710 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -567.852371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.852371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.187226 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.283 local terms energy: -146.072423 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -593.003462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.003462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.222302 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.002 local terms energy: -158.881783 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -565.473803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.545772 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.024 local terms energy: -153.433538 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.280 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: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -547.930449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.930449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.055804 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.011 local terms energy: -127.602618 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -46.161 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: 459 Temperature: 1.350000 Total energy: -536.210320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.210320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.751896 (E_RNA) where: Base-Base interactions energy: -399.502 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.007 local terms energy: -137.242948 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -46.199 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: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -610.033455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.033455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.338072 (E_RNA) where: Base-Base interactions energy: -439.021 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.001 local terms energy: -171.315775 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -602.506449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.506449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.635464 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.003 local terms energy: -158.765043 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -592.277022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.399183 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.004 local terms energy: -156.007469 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -48.292 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: 460 Temperature: 1.050000 Total energy: -597.230221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.469240 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.633 local terms energy: -159.610239 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -51.509 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -582.077520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.077520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349095 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.000 local terms energy: -151.432583 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -581.032156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.032156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434395 (E_RNA) where: Base-Base interactions energy: -425.530 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.001 local terms energy: -155.903701 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -575.801413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.801413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.111111 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.003 local terms energy: -155.732638 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.108 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: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -565.730010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.730010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.862521 (E_RNA) where: Base-Base interactions energy: -421.648 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.014 local terms energy: -144.200322 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -48.537 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: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -544.230630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.230630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416403 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.021 local terms energy: -139.797782 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.400 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: 460 Temperature: 1.350000 Total energy: -535.153251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.153251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.867134 (E_RNA) where: Base-Base interactions energy: -392.947 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.009 local terms energy: -143.279484 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -608.158803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.371527 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.006 local terms energy: -174.423492 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.705 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: 461 Temperature: 0.950000 Total energy: -601.736288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.736288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.008848 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.579 local terms energy: -163.643903 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.340 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: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -590.687150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.871299 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.180 local terms energy: -151.560130 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -585.071460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.071460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.519593 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.002 local terms energy: -148.878733 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -50.873 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: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -594.908280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.137962 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.001 local terms energy: -164.022746 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.510 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: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -567.916863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.916863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.162281 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.017 local terms energy: -144.444499 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -563.676219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.676219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.029436 (E_RNA) where: Base-Base interactions energy: -419.450 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.012 local terms energy: -144.567277 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -49.474 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: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -549.074475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.074475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.411653 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.003 local terms energy: -141.029306 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.387 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: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -549.702345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.811878 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.001 local terms energy: -140.949046 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -49.350 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: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -518.094945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.094945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.625644 (E_RNA) where: Base-Base interactions energy: -395.106 where: short stacking energy: -148.310 Base-Backbone interact. energy: -0.243 local terms energy: -123.992367 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -611.510910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.510910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.603587 (E_RNA) where: Base-Base interactions energy: -445.227 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.130 local terms energy: -166.247289 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -605.946448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.052768 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.281 local terms energy: -165.118756 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -611.537291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.537291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.651352 (E_RNA) where: Base-Base interactions energy: -446.058 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.239 local terms energy: -165.353556 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -49.653 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: 462 Temperature: 1.050000 Total energy: -573.133371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.133371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433027 (E_RNA) where: Base-Base interactions energy: -422.786 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.043 local terms energy: -152.034724 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -568.308058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.308058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.931355 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.004 local terms energy: -152.392223 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -586.166916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.166916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528012 (E_RNA) where: Base-Base interactions energy: -419.054 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.006 local terms energy: -167.468494 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -49.840 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: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -572.142456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.142456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.622640 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.001 local terms energy: -145.439113 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -49.829 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: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -557.817881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.817881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.087537 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.347 local terms energy: -128.821732 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -48.969 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: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -552.827549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476656 (E_RNA) where: Base-Base interactions energy: -412.383 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.130 local terms energy: -140.963679 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -47.371 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -536.248559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.248559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.517785 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.001 local terms energy: -134.604013 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -47.988 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: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -615.893421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.893421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.099478 (E_RNA) where: Base-Base interactions energy: -454.818 where: short stacking energy: -176.448 Base-Backbone interact. energy: -0.002 local terms energy: -161.279399 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -52.005 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: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -606.667654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.667654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.838637 (E_RNA) where: Base-Base interactions energy: -438.002 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.002 local terms energy: -168.834966 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -51.399 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: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -604.495981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.495981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.710070 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.002 local terms energy: -162.686758 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -591.677514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.677514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.776846 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.001 local terms energy: -148.253113 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -47.864 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -586.968989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.968989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278950 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.002 local terms energy: -154.554586 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.128 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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -574.975818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.416965 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.239 local terms energy: -146.464617 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.369 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -578.668056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.930074 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.124 local terms energy: -153.637500 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.940 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: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -564.901549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.901549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.284041 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.016 local terms energy: -155.375554 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -555.423058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.423058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888894 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.269 local terms energy: -135.108969 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -515.089292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.089292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.107574 (E_RNA) where: Base-Base interactions energy: -385.455 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.030 local terms energy: -130.622635 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -46.874 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -609.938900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.938900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.088272 (E_RNA) where: Base-Base interactions energy: -444.338 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.124 local terms energy: -165.626389 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.681 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -610.832186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.832186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.950809 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.002 local terms energy: -166.189569 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -596.902957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.988973 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.008 local terms energy: -160.574016 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.658 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: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -593.253254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.981250 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.003 local terms energy: -160.222572 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -588.182464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.182464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492280 (E_RNA) where: Base-Base interactions energy: -426.805 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.281 local terms energy: -161.406854 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -49.657 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: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -564.307271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.307271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.976951 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.001 local terms energy: -158.271341 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -568.100027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.338342 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.036 local terms energy: -154.329660 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -45.906 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -563.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325016 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.289 local terms energy: -149.468092 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -558.426767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.750335 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.003 local terms energy: -146.935822 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.667 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: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -523.094948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.094948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.589773 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.064 local terms energy: -119.472556 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.957 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -608.075504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.075504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.159111 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.001 local terms energy: -167.343261 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.713 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -597.715346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.715346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.151644 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.002 local terms energy: -157.994542 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.211 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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -588.573048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.573048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.929308 (E_RNA) where: Base-Base interactions energy: -443.584 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.001 local terms energy: -145.344441 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -47.586 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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -585.557780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.557780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.780281 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.077 local terms energy: -154.944552 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -587.126228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499612 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.002 local terms energy: -155.191561 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -573.565391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.565391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.694894 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.027 local terms energy: -157.639810 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -564.004569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128778 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.011 local terms energy: -151.915605 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.507 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: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -562.779182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.779182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915911 (E_RNA) where: Base-Base interactions energy: -413.750 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.003 local terms energy: -149.162933 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.569 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -561.422161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.422161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.090369 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.005 local terms energy: -150.177919 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -520.085668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.085668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.945280 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.124 local terms energy: -123.327732 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -614.555622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.555622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.606290 (E_RNA) where: Base-Base interactions energy: -448.457 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.001 local terms energy: -166.148637 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -51.847 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: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -594.950480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.044377 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.002 local terms energy: -157.053023 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -614.266161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.266161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.360370 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.239 local terms energy: -173.628680 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -594.460555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.460555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579659 (E_RNA) where: Base-Base interactions energy: -440.550 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.413 local terms energy: -153.616751 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.794 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -582.915563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965956 (E_RNA) where: Base-Base interactions energy: -442.185 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.000 local terms energy: -140.780708 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -47.450 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -569.840195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.840195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.165684 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.002 local terms energy: -148.004563 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -568.476136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.476136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.878585 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.156 local terms energy: -144.086984 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -48.549 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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -558.863340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.863340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.664617 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.749 local terms energy: -136.547578 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -559.340789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.340789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.659144 (E_RNA) where: Base-Base interactions energy: -421.706 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.239 local terms energy: -137.713937 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -48.419 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: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -526.445135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.445135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.672144 (E_RNA) where: Base-Base interactions energy: -398.580 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.316 local terms energy: -127.919356 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -625.047539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.047539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.194606 (E_RNA) where: Base-Base interactions energy: -456.416 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.001 local terms energy: -168.777445 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -596.572545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.572545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.673335 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.284 local terms energy: -160.087302 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -592.938092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.938092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.153554 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.043 local terms energy: -156.289582 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.672 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: 467 Temperature: 1.050000 Total energy: -590.263238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385928 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.239 local terms energy: -154.953514 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -48.385 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: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -574.175602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.624336 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.002 local terms energy: -155.076652 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -49.549 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: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -575.879808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.879808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167381 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.027 local terms energy: -144.501110 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -50.304 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: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -575.512311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.595564 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.001 local terms energy: -157.339503 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -48.223 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: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -564.269367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.269367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.603044 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.577 local terms energy: -144.546798 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -550.181186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.181186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.997152 (E_RNA) where: Base-Base interactions energy: -400.527 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.289 local terms energy: -150.497092 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -538.572164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.572164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494726 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.456 local terms energy: -137.114152 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -613.218932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.218932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.356609 (E_RNA) where: Base-Base interactions energy: -446.985 where: short stacking energy: -175.579 Base-Backbone interact. energy: -0.009 local terms energy: -166.362047 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.032 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: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -610.738401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.738401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.986728 (E_RNA) where: Base-Base interactions energy: -446.236 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.004 local terms energy: -164.746939 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -602.889785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.889785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.092303 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.001 local terms energy: -162.524560 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.211 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -601.878671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.878671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.017938 (E_RNA) where: Base-Base interactions energy: -444.029 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.002 local terms energy: -157.987264 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.165 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: 468 Temperature: 1.100000 Total energy: -578.032533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.237566 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.002 local terms energy: -154.787737 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -46.721 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: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -568.963846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.140475 (E_RNA) where: Base-Base interactions energy: -418.565 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.009 local terms energy: -152.190728 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -576.541126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.541126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.142517 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.000 local terms energy: -150.200225 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.256 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: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -554.163601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.163601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502031 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -153.559 Base-Backbone interact. energy: 0.354 local terms energy: -141.033991 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -517.736271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.736271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.772328 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -150.156 Base-Backbone interact. energy: 3.515 local terms energy: -125.978026 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -547.174058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.174058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.575950 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -152.197 Base-Backbone interact. energy: 1.936 local terms energy: -146.736045 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -606.564571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.854007 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -168.350 Base-Backbone interact. energy: 0.041 local terms energy: -163.994528 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -603.448130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.448130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.512870 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.002 local terms energy: -164.934680 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -606.918719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.918719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.169037 (E_RNA) where: Base-Base interactions energy: -440.193 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.002 local terms energy: -166.973739 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -582.979541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.979541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036577 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.011 local terms energy: -147.600073 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -584.127929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.127929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767062 (E_RNA) where: Base-Base interactions energy: -427.636 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.280 local terms energy: -156.850434 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.476 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -588.278139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.278139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.985662 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.001 local terms energy: -161.499165 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -51.166 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -564.044415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.044415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301972 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.009 local terms energy: -141.615012 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -564.639114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.639114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206837 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.165 local terms energy: -148.429910 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -45.374 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -508.168186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.168186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.604634 (E_RNA) where: Base-Base interactions energy: -366.167 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.787 local terms energy: -141.770183 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -559.650027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.650027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942392 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.000 local terms energy: -148.879875 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -613.429383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.429383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.551993 (E_RNA) where: Base-Base interactions energy: -447.182 where: short stacking energy: -176.666 Base-Backbone interact. energy: -0.041 local terms energy: -166.328175 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -48.494 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -604.342355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.342355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.640016 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.002 local terms energy: -166.881127 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -603.045979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.045979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284729 (E_RNA) where: Base-Base interactions energy: -443.294 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.003 local terms energy: -159.988345 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -52.813 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: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -584.031565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.031565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.137827 (E_RNA) where: Base-Base interactions energy: -443.524 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.049 local terms energy: -140.564588 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -48.828 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: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -581.330599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.568064 (E_RNA) where: Base-Base interactions energy: -429.789 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.001 local terms energy: -151.971838 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -574.158339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888855 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.003 local terms energy: -150.648625 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -573.468158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.566857 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -158.698 Base-Backbone interact. energy: 0.124 local terms energy: -155.539204 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.043 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -555.762645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.762645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.270363 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.001 local terms energy: -146.251007 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -48.782 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: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -560.691685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.691685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.893175 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.000 local terms energy: -139.869307 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -50.697 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: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -529.452120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.452120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.944266 (E_RNA) where: Base-Base interactions energy: -404.248 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.148 local terms energy: -131.695718 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -608.358102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.358102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.559255 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.004 local terms energy: -160.656283 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -51.536 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -609.163877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.163877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.321016 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.124 local terms energy: -164.224331 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -52.809 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: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -593.739614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.915127 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.006 local terms energy: -154.858668 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -584.452913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.452913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786757 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.036 local terms energy: -152.189592 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -589.912751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.912751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219872 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.001 local terms energy: -161.407284 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -576.320720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.320720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.656731 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.044 local terms energy: -148.510599 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.385 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: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -581.722008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.722008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.843335 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.000 local terms energy: -149.736484 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.535 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: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -563.689076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.689076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.014549 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.002 local terms energy: -146.447069 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.475 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: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -557.109729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.109729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587444 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.001 local terms energy: -138.880547 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -526.548857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.548857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.901770 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.125 local terms energy: -127.537136 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -613.899033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.899033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.242911 (E_RNA) where: Base-Base interactions energy: -439.811 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.001 local terms energy: -174.431461 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -604.190194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.190194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.671336 (E_RNA) where: Base-Base interactions energy: -445.908 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.000 local terms energy: -158.763436 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -593.736473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.736473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890329 (E_RNA) where: Base-Base interactions energy: -432.064 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.042 local terms energy: -161.784717 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -594.282576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.551183 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.349 local terms energy: -165.472378 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -579.282693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.385227 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.002 local terms energy: -145.551211 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -50.700 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: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -576.038640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.038640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.363192 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.001 local terms energy: -147.466325 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -47.457 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: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -580.516821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613954 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.002 local terms energy: -151.010249 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.001 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: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -560.555788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.555788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747622 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.001 local terms energy: -141.129235 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.007 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: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -558.090361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.090361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.981623 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.005 local terms energy: -149.382380 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -477.181925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.181925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.740276 (E_RNA) where: Base-Base interactions energy: -356.307 where: short stacking energy: -132.423 Base-Backbone interact. energy: -0.135 local terms energy: -121.821827 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -604.960395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.960395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.150193 (E_RNA) where: Base-Base interactions energy: -438.812 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.001 local terms energy: -166.337297 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -598.926027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.926027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.253249 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -170.049 Base-Backbone interact. energy: -0.003 local terms energy: -158.889336 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -593.217435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.217435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.332793 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.239 local terms energy: -152.996966 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -588.282175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.282175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.629506 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.001 local terms energy: -153.636248 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.949 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -584.203483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.622913 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.001 local terms energy: -149.755489 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -576.232228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.737150 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.123 local terms energy: -153.413464 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.428 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: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -574.552584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.552584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086978 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.005 local terms energy: -159.184471 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.926 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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -561.816478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.816478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.939861 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.004 local terms energy: -142.362735 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -51.698 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -548.359652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.359652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970281 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.161 local terms energy: -139.537058 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -49.066 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: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -498.532242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.532242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.472784 (E_RNA) where: Base-Base interactions energy: -365.214 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.172 local terms energy: -134.086840 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -608.651331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.661406 (E_RNA) where: Base-Base interactions energy: -444.736 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.001 local terms energy: -163.923989 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.010 (S_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: 474 Temperature: 0.950000 Total energy: -600.180318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.180318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.513434 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.000 local terms energy: -164.810312 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -596.998465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517313 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.002 local terms energy: -154.352433 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -49.151 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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -603.764632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.764632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.873765 (E_RNA) where: Base-Base interactions energy: -453.044 where: short stacking energy: -174.489 Base-Backbone interact. energy: -0.001 local terms energy: -151.064383 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -588.049155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.365496 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.259 local terms energy: -157.247973 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -576.399656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.399656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.771064 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.000 local terms energy: -154.347381 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -50.047 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -572.626594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.626594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053409 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.126 local terms energy: -147.689246 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -45.792 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -566.927924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.927924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467894 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.076 local terms energy: -147.942486 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -544.305762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.305762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.532568 (E_RNA) where: Base-Base interactions energy: -401.211 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.341 local terms energy: -142.980175 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -45.429 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: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -490.416801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.416801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.662711 (E_RNA) where: Base-Base interactions energy: -367.363 where: short stacking energy: -135.312 Base-Backbone interact. energy: -0.116 local terms energy: -124.183657 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -619.146107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.146107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.413748 (E_RNA) where: Base-Base interactions energy: -444.153 where: short stacking energy: -171.126 Base-Backbone interact. energy: -0.000 local terms energy: -175.260855 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -601.670966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.670966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.036073 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -170.581 Base-Backbone interact. energy: -0.002 local terms energy: -164.302347 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -51.354 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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -598.927574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.927574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.447302 (E_RNA) where: Base-Base interactions energy: -439.343 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.002 local terms energy: -160.101600 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -593.303828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507767 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.044 local terms energy: -167.046028 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -582.244138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.244138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.658246 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.211 local terms energy: -153.377679 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -586.215347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508389 (E_RNA) where: Base-Base interactions energy: -433.376 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.004 local terms energy: -153.128595 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -52.795 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: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -568.999841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.999841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.295796 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.001 local terms energy: -152.550362 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -45.634 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -565.524592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.524592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242205 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.164 local terms energy: -143.645153 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -568.602941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.602941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127220 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.163 local terms energy: -136.740696 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.284 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: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -505.776985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.776985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.531998 (E_RNA) where: Base-Base interactions energy: -378.936 where: short stacking energy: -141.091 Base-Backbone interact. energy: 4.277 local terms energy: -133.323478 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -606.206489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.206489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785760 (E_RNA) where: Base-Base interactions energy: -437.265 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.000 local terms energy: -169.520849 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -599.550724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.550724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.764739 (E_RNA) where: Base-Base interactions energy: -445.428 where: short stacking energy: -172.896 Base-Backbone interact. energy: -0.042 local terms energy: -154.294771 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -51.737 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: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -593.293733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.293733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.548222 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.002 local terms energy: -162.401659 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -603.994915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.327381 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.003 local terms energy: -164.070973 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -47.792 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: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -589.957014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158430 (E_RNA) where: Base-Base interactions energy: -431.824 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.006 local terms energy: -159.364089 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -573.053160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.053160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637938 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -159.221 Base-Backbone interact. energy: 0.270 local terms energy: -155.247724 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -50.838 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: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -568.590771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.590771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872146 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.002 local terms energy: -152.383305 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -556.334113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.334113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774342 (E_RNA) where: Base-Base interactions energy: -415.437 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.001 local terms energy: -141.336684 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -46.461 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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -563.573433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.573433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.162431 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.240 local terms energy: -148.257070 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -502.225452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.225452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.564377 (E_RNA) where: Base-Base interactions energy: -381.323 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.204 local terms energy: -125.090629 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -603.318915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.342610 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.240 local terms energy: -168.480443 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -602.582100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.582100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.785230 (E_RNA) where: Base-Base interactions energy: -442.645 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.006 local terms energy: -160.134220 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -52.002 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -596.729248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.729248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953466 (E_RNA) where: Base-Base interactions energy: -442.218 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.054 local terms energy: -154.682099 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -588.700103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.803833 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.001 local terms energy: -154.062801 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -575.827052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.827052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.161847 (E_RNA) where: Base-Base interactions energy: -431.744 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.006 local terms energy: -144.546506 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -577.784690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.784690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.353685 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.000 local terms energy: -158.710711 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.998 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -568.369458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.582747 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.214 local terms energy: -147.007964 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -567.508115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.508115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616891 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.006 local terms energy: -150.015744 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -49.258 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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -553.245441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.245441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.431623 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.229 local terms energy: -140.537682 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -46.966 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: 477 Temperature: 1.350000 Total energy: -496.858902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.858902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694636 (E_RNA) where: Base-Base interactions energy: -377.635 where: short stacking energy: -141.458 Base-Backbone interact. energy: 1.376 local terms energy: -122.862205 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -607.568001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.659258 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.160 local terms energy: -167.834700 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.945 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: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -604.442725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.442725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458766 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.003 local terms energy: -157.562363 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.016 (S_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: 478 Temperature: 1.000000 Total energy: -596.369817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.369817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.504150 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.238 local terms energy: -163.445042 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -578.604967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.011114 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -174.083 Base-Backbone interact. energy: -0.004 local terms energy: -137.218532 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -583.047626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.047626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.315858 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.240 local terms energy: -158.191648 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -572.181348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226409 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.010 local terms energy: -139.500744 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -47.567 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: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -574.355799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.355799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.922181 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.007 local terms energy: -148.741533 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.778 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: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -570.750242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.750242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280184 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.001 local terms energy: -147.630402 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.906 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: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -554.997662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.997662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150258 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.001 local terms energy: -135.776679 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -45.213 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -495.637804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.637804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.477812 (E_RNA) where: Base-Base interactions energy: -371.549 where: short stacking energy: -138.784 Base-Backbone interact. energy: -1.256 local terms energy: -126.422906 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -612.805737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.805737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.863599 (E_RNA) where: Base-Base interactions energy: -447.053 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.002 local terms energy: -165.809072 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -600.713009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.713009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905555 (E_RNA) where: Base-Base interactions energy: -441.905 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.001 local terms energy: -158.999845 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -50.923 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: 479 Temperature: 1.000000 Total energy: -597.091195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.091195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232791 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.072 local terms energy: -157.238089 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -587.799263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.981481 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.001 local terms energy: -151.919096 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -595.873199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.873199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886522 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.005 local terms energy: -160.346871 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -52.444 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: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -573.417325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.417325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.875368 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.005 local terms energy: -147.173557 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -565.291327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.291327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.561528 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.013 local terms energy: -146.659933 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -48.111 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: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -563.905620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.905620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.024895 (E_RNA) where: Base-Base interactions energy: -419.276 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.021 local terms energy: -144.728702 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.588 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: 479 Temperature: 1.300000 Total energy: -544.841267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.167546 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -154.421 Base-Backbone interact. energy: -0.001 local terms energy: -132.812419 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -46.711 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: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -492.641500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.641500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.785761 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -139.828 Base-Backbone interact. energy: -0.557 local terms energy: -140.513122 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -616.959694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.959694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.170476 (E_RNA) where: Base-Base interactions energy: -448.625 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.053 local terms energy: -168.492195 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -606.065790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.065790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.292041 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.001 local terms energy: -164.276888 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -51.001 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -609.864624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.864624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.177058 (E_RNA) where: Base-Base interactions energy: -446.938 where: short stacking energy: -176.656 Base-Backbone interact. energy: -0.575 local terms energy: -162.664580 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -50.551 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: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -582.417407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.417407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.468400 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.001 local terms energy: -155.831575 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -51.287 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: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -577.283538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.283538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389346 (E_RNA) where: Base-Base interactions energy: -416.500 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.001 local terms energy: -160.888808 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -584.257378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.555252 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.002 local terms energy: -156.041188 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -51.830 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -559.630419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.630419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.331901 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.000 local terms energy: -153.899270 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.115 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: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -558.261974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797140 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.008 local terms energy: -136.129226 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -542.914441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.914441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070586 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.002 local terms energy: -127.862121 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -46.866 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -471.928859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.928859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.291875 (E_RNA) where: Base-Base interactions energy: -348.189 where: short stacking energy: -130.611 Base-Backbone interact. energy: 0.611 local terms energy: -127.275560 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -606.651258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.651258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.852128 (E_RNA) where: Base-Base interactions energy: -439.932 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.001 local terms energy: -166.919229 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -47.427 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: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -603.328291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.328291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617232 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.001 local terms energy: -161.080778 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -595.446374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.446374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856880 (E_RNA) where: Base-Base interactions energy: -439.571 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.003 local terms energy: -156.283367 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.906 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: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -590.360071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.597044 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.001 local terms energy: -156.530219 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -50.294 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -578.671300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.671300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.046155 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.127 local terms energy: -148.456417 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -577.318839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.769677 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.003 local terms energy: -153.949832 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -586.767505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.292513 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.086 local terms energy: -163.193258 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.457 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: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -539.170867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.170867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.684154 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.631 local terms energy: -139.439473 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -45.122 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: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -543.748218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.748218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.556116 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -157.551 Base-Backbone interact. energy: 0.391 local terms energy: -131.308596 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -47.736 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: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -481.013264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.823524 (E_RNA) where: Base-Base interactions energy: -362.996 where: short stacking energy: -131.754 Base-Backbone interact. energy: 0.071 local terms energy: -118.898473 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -37.092 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -608.696686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.696686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342162 (E_RNA) where: Base-Base interactions energy: -444.483 where: short stacking energy: -176.353 Base-Backbone interact. energy: -0.001 local terms energy: -164.858385 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -49.017 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: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -603.523441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.642989 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.001 local terms energy: -153.601898 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -601.226627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.226627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.272267 (E_RNA) where: Base-Base interactions energy: -436.693 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.003 local terms energy: -164.576169 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -50.361 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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -601.794693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.794693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.058270 (E_RNA) where: Base-Base interactions energy: -434.100 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.000 local terms energy: -167.958032 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -52.345 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: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -580.327994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.327994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.596436 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.004 local terms energy: -150.930911 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -575.239464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499151 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.004 local terms energy: -149.875356 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.449 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: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -570.852339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123148 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.001 local terms energy: -149.613874 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -47.476 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: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -540.780641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.780641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.521597 (E_RNA) where: Base-Base interactions energy: -391.732 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.002 local terms energy: -149.787356 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.017 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: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -550.618062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.618062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.831432 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.002 local terms energy: -148.906940 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -476.016249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.016249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.088049 (E_RNA) where: Base-Base interactions energy: -353.830 where: short stacking energy: -132.047 Base-Backbone interact. energy: -0.075 local terms energy: -125.183182 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 3.072 (S_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: 483 Temperature: 0.900000 Total energy: -606.931565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.096914 (E_RNA) where: Base-Base interactions energy: -447.754 where: short stacking energy: -177.748 Base-Backbone interact. energy: -0.001 local terms energy: -159.341768 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -600.015277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.015277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.300491 (E_RNA) where: Base-Base interactions energy: -446.999 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.001 local terms energy: -153.301055 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -584.746706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.922699 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.312 local terms energy: -152.061230 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.455 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: 483 Temperature: 1.050000 Total energy: -598.887770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.887770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.096411 (E_RNA) where: Base-Base interactions energy: -447.560 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.001 local terms energy: -151.536303 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -587.083834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.083834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.415524 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.005 local terms energy: -155.174895 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.636 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: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -589.293700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.293700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391339 (E_RNA) where: Base-Base interactions energy: -439.426 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.008 local terms energy: -149.957025 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -568.418511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.418511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.836631 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.001 local terms energy: -150.940290 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -50.528 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: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -553.392456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.675444 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.019 local terms energy: -143.453170 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -537.864369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.864369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.555365 (E_RNA) where: Base-Base interactions energy: -400.204 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.008 local terms energy: -138.343365 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -481.875620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.875620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.840628 (E_RNA) where: Base-Base interactions energy: -350.075 where: short stacking energy: -139.358 Base-Backbone interact. energy: -0.373 local terms energy: -134.392573 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -610.542464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.542464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.644608 (E_RNA) where: Base-Base interactions energy: -448.965 where: short stacking energy: -176.276 Base-Backbone interact. energy: -0.064 local terms energy: -161.615305 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -51.249 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -608.689714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.689714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.846800 (E_RNA) where: Base-Base interactions energy: -448.591 where: short stacking energy: -173.190 Base-Backbone interact. energy: -0.003 local terms energy: -160.252156 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -50.296 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: 484 Temperature: 1.000000 Total energy: -597.618727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992817 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.001 local terms energy: -165.281129 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -588.998841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.109006 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.122 local terms energy: -149.669670 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -582.899642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.899642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.221777 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -165.155 Base-Backbone interact. energy: -0.001 local terms energy: -154.608278 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -50.983 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: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -583.994521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.994521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.161660 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.002 local terms energy: -156.002290 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -51.253 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: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -562.479473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.479473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.598838 (E_RNA) where: Base-Base interactions energy: -420.882 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.008 local terms energy: -141.709146 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -46.872 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: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -555.666915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.666915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.922048 (E_RNA) where: Base-Base interactions energy: -429.808 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.001 local terms energy: -126.112752 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -44.491 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: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -544.142949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.142949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.343653 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.017 local terms energy: -126.929787 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -47.600 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: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -470.724655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.724655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.001352 (E_RNA) where: Base-Base interactions energy: -348.204 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.128 local terms energy: -124.669438 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -616.262854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.262854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.451730 (E_RNA) where: Base-Base interactions energy: -459.865 where: short stacking energy: -180.461 Base-Backbone interact. energy: -0.000 local terms energy: -156.586636 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -48.351 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: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -606.271662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.446141 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.286 local terms energy: -169.703625 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -50.335 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: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -587.636599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.724466 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.003 local terms energy: -158.657301 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -51.686 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: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -594.815800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.815800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.917688 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.001 local terms energy: -157.428311 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.102 (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: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -590.898877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.898877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.126758 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.003 local terms energy: -154.682221 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.245 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: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -578.660220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.660220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.988076 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.243 local terms energy: -158.095716 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.772 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -556.086848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.086848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501608 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -158.694 Base-Backbone interact. energy: 0.449 local terms energy: -136.060159 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -555.609549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.609549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.891498 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.082 local terms energy: -136.507419 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -45.572 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: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -553.484656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.306827 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.026 local terms energy: -138.957702 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -47.931 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: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -484.290460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.290460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.553186 (E_RNA) where: Base-Base interactions energy: -365.085 where: short stacking energy: -141.333 Base-Backbone interact. energy: 1.492 local terms energy: -125.959421 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -610.961834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.961834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.149298 (E_RNA) where: Base-Base interactions energy: -443.675 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.289 local terms energy: -167.184941 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -593.475149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.475149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586552 (E_RNA) where: Base-Base interactions energy: -433.117 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.002 local terms energy: -160.640662 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -593.649420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.649420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978250 (E_RNA) where: Base-Base interactions energy: -438.428 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.008 local terms energy: -155.542378 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.286 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: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -589.634274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.634274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771516 (E_RNA) where: Base-Base interactions energy: -432.963 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.000 local terms energy: -156.808008 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -582.232227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.232227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647536 (E_RNA) where: Base-Base interactions energy: -416.362 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.414 local terms energy: -165.871108 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -48.254 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: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -576.703728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.703728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088772 (E_RNA) where: Base-Base interactions energy: -426.264 where: short stacking energy: -165.825 Base-Backbone interact. energy: 0.109 local terms energy: -150.933846 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.478 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: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -570.592304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.592304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081337 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.000 local terms energy: -150.640808 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -554.393489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.393489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.733065 (E_RNA) where: Base-Base interactions energy: -422.229 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.002 local terms energy: -132.834004 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -553.744401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.160536 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.003 local terms energy: -130.820420 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -482.346029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.346029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.751376 (E_RNA) where: Base-Base interactions energy: -361.094 where: short stacking energy: -134.696 Base-Backbone interact. energy: 2.950 local terms energy: -127.607341 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -612.986917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.986917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.066317 (E_RNA) where: Base-Base interactions energy: -451.114 where: short stacking energy: -177.681 Base-Backbone interact. energy: -0.001 local terms energy: -161.951861 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.577 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -593.437193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797227 (E_RNA) where: Base-Base interactions energy: -435.500 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.001 local terms energy: -158.653022 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -591.123125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.664562 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.083 local terms energy: -158.110025 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -46.953 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: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -588.842887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.016807 (E_RNA) where: Base-Base interactions energy: -433.264 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.001 local terms energy: -155.751337 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.742 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: 487 Temperature: 1.100000 Total energy: -586.643497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.643497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912919 (E_RNA) where: Base-Base interactions energy: -434.748 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.003 local terms energy: -152.161934 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -50.516 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: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -593.080035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.080035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489393 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.002 local terms energy: -161.935175 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -566.802647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.802647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260229 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.001 local terms energy: -143.331594 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -51.174 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: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -563.412300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.412300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.806332 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.002 local terms energy: -152.661542 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -563.482726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658968 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.000 local terms energy: -137.155602 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -48.590 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: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -471.775908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.775908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.826726 (E_RNA) where: Base-Base interactions energy: -367.435 where: short stacking energy: -133.291 Base-Backbone interact. energy: -1.106 local terms energy: -105.285896 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -616.160227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.160227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.248111 (E_RNA) where: Base-Base interactions energy: -447.824 where: short stacking energy: -172.335 Base-Backbone interact. energy: -0.003 local terms energy: -168.740661 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.088 (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: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -599.066735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.066735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.326430 (E_RNA) where: Base-Base interactions energy: -437.822 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.039 local terms energy: -161.465457 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -50.875 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: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -584.560981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.708589 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.006 local terms energy: -161.972684 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -584.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407768 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -164.356 Base-Backbone interact. energy: 0.186 local terms energy: -161.190709 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -595.906082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.906082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.418781 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.041 local terms energy: -165.667507 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -582.681195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.681195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819773 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.005 local terms energy: -151.138039 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -555.445995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.445995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528815 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.188 local terms energy: -138.107140 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -46.292 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: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -560.897607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.897607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.424525 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.003 local terms energy: -151.863796 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -552.321123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.535717 (E_RNA) where: Base-Base interactions energy: -407.495 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.001 local terms energy: -145.038859 where: bonds (distance) C4'-P energy: -9.591 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.213 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: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -479.951795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.951795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.882910 (E_RNA) where: Base-Base interactions energy: -343.348 where: short stacking energy: -132.566 Base-Backbone interact. energy: 0.017 local terms energy: -139.551011 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -606.344728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.344728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.427360 (E_RNA) where: Base-Base interactions energy: -444.488 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.045 local terms energy: -162.601588 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -595.825976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037812 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.001 local terms energy: -163.695783 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -591.430887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615244 (E_RNA) where: Base-Base interactions energy: -431.674 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.000 local terms energy: -159.941166 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -582.610905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.833596 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.004 local terms energy: -146.804414 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -579.870743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.870743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501065 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.000 local terms energy: -155.245700 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -576.423780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.423780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020551 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.020 local terms energy: -159.224173 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -577.376613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.376613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634430 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.008 local terms energy: -159.673344 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -568.821120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.821120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.258764 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.001 local terms energy: -143.426848 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -556.569551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.569551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.684267 (E_RNA) where: Base-Base interactions energy: -419.928 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.488 local terms energy: -136.267906 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -48.120 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: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -463.085539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.085539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.537586 (E_RNA) where: Base-Base interactions energy: -349.703 where: short stacking energy: -129.108 Base-Backbone interact. energy: 0.356 local terms energy: -116.190928 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -606.537770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.537770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.628399 (E_RNA) where: Base-Base interactions energy: -443.268 where: short stacking energy: -175.612 Base-Backbone interact. energy: -0.174 local terms energy: -163.187038 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -52.242 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: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -603.612269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.612269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633057 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.517 local terms energy: -162.396777 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -591.983308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.983308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.008869 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.000 local terms energy: -160.027369 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -51.279 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: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -588.623933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.623933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.106358 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.006 local terms energy: -156.527543 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.926 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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -584.652976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.652976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.088980 (E_RNA) where: Base-Base interactions energy: -432.789 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.004 local terms energy: -152.296563 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -581.207221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408623 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.001 local terms energy: -159.055717 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.686 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: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -556.528407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025926 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.002 local terms energy: -147.764913 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -566.821350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.821350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.893682 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.003 local terms energy: -141.632383 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -49.941 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: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -563.363327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.363327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.783416 (E_RNA) where: Base-Base interactions energy: -413.967 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.001 local terms energy: -149.816157 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.025 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: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -464.782536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.782536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.864439 (E_RNA) where: Base-Base interactions energy: -348.523 where: short stacking energy: -125.424 Base-Backbone interact. energy: 0.434 local terms energy: -119.013941 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) out arg RESULTS//1/H68-08d3d5de_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -603.466878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.466878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.581052 (E_RNA) where: Base-Base interactions energy: -445.826 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.000 local terms energy: -157.754967 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -50.491 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: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -605.085192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.085192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.281802 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.168 local terms energy: -164.654646 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -49.572 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -590.753878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.753878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832522 (E_RNA) where: Base-Base interactions energy: -438.393 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.592 local terms energy: -151.847155 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -590.608633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.608633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880650 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.000 local terms energy: -160.914108 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -585.865231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.865231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.184289 (E_RNA) where: Base-Base interactions energy: -430.928 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.011 local terms energy: -155.245524 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.252 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: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -577.408832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728331 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.045 local terms energy: -148.235822 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.673 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: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -557.069774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.069774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.260562 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.001 local terms energy: -139.319367 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -559.738114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.738114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.976006 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -156.398 Base-Backbone interact. energy: 1.197 local terms energy: -145.926213 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -554.225164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.225164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.485290 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.001 local terms energy: -135.593463 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -47.483 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: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -467.989806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.989806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.328950 (E_RNA) where: Base-Base interactions energy: -350.362 where: short stacking energy: -130.158 Base-Backbone interact. energy: 0.045 local terms energy: -120.722274 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONEDONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -612.453789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.453789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.643188 (E_RNA) where: Base-Base interactions energy: -444.195 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.000 local terms energy: -168.448067 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -606.794804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.794804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.011722 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.000 local terms energy: -166.338783 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -599.578589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.578589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.954145 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.001 local terms energy: -163.566045 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -590.434554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.434554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615226 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.003 local terms energy: -158.526703 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -51.292 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: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -587.260481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.260481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.687671 (E_RNA) where: Base-Base interactions energy: -428.915 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.004 local terms energy: -158.769023 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -583.812280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905007 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.000 local terms energy: -150.157963 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -48.052 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: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -567.643122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.643122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.988996 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.019 local terms energy: -152.236291 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -47.685 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: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -552.883521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.883521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.157074 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.211 local terms energy: -147.520123 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -555.496363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.496363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.813603 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.003 local terms energy: -143.693485 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.442 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: 492 Temperature: 1.350000 Total energy: -459.566812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.566812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.240894 (E_RNA) where: Base-Base interactions energy: -358.800 where: short stacking energy: -131.593 Base-Backbone interact. energy: 4.889 local terms energy: -110.096073 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA)